Journal articles: 'Dinitro compound'

1

Gokulan, P. D., and Jayakar B. "Synthesis of 5-substituted-3-methylsulfanyl-1-(2,4-dinitro phenyl)- 1H-pyrazole-4-carboxylic Acid Ethyl Esters as New Analgesic and Anti-inflammatory Agents." International Journal of Drug Design and Discovery 1, no. 4 (2024): 345–51. https://doi.org/10.37285/ijddd.1.4.9.

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A new series of 5-substituted-3-methylsulfanyl-1-(2,4-dinitro phenyl)-1H-pyrazole-4-carboxylic acid ethyl esters were synthesized by reacting the amino group of 5-amino-3-methylsulfanyl-1-(2,4-dinitro phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester with acid anhydrides, acid chlorides and phenyl dithiocarbamates. The title compounds were investigated for analgesic, anti-inflammatory and ulcerogenic behaviour. The compound 5-benzoylamino-3-methylsulfanyl-1-(2,4-dinitro phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester (3c) emerged as the active compound and exhibiting imperative analgesic and anti-inflammatory activity. Interestingly the test compounds showed only mild ulcerogenic potential when compared to indomethacin

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2

Ionita, Petre, Marcela Rovinaru, and Ovidiu Maior. "THE PREPARATION AND SOME REACTION OF 2,2-DIPHENYL-1-(3,6-DINITR0-4-COUMARINYL) HYDRAZYL FREE RADICAL." SOUTHERN BRAZILIAN JOURNAL OF CHEMISTRY 6, no. 7 (1998): 59–66. http://dx.doi.org/10.48141/sbjchem.v6.n7.1998.58_1998_2.pdf.

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The new persistent 2,2-diphenyl-1-(3,6-dinitro-4-coumarinyl)hydrazyl free radical 4 was obtained by potassium permanganate or lead dioxide oxidation of the corresponding 2,2-diphenyl-1-(3,6-dinitro-4-coumarinyl)hydrazine 3; hydrazine 3 reacts with nitrous acid to give successively the 2-(p-nitrophenyl)-2-phenyl-1-(3,6-dinitro-4-coumarinyl) hydrazine 6 and 2,2-(p-nitrophenyl)-1-(3,6-dinitro-4-coumarinyl) hydrazine 7. Compound 6 results also from free radical 4 and sodium nitrite in the presence of 15-C-5 crown ether. The structure of new compounds was confirmed by means of TLC, UV-Vis, 1H-NMR, IR, and for the free radicals by the EPR spectra.

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3

Sadowski, Mikołaj, Beata Synkiewicz-Musialska, and Karolina Kula. "(1E,3E)-1,4-Dinitro-1,3-butadiene—Synthesis, Spectral Characteristics and Computational Study Based on MEDT, ADME and PASS Simulation." Molecules 29, no. 2 (2024): 542. http://dx.doi.org/10.3390/molecules29020542.

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The chemistry of conjugated nitrodienes is becoming increasingly popular. These molecules are successfully applied in cycloaddition to synthesize six-membered rings in Diels-Alder reactions. Nitrodienes can be also applied to obtain bis-compounds in [3+2] cycloaddition. Moreover, the presence of a nitro group in the structure provides a possibility of further modification of the products. The simplest symmetrical representative of conjugated nitrodienes is (1E,3E)-1,4-dinitro-1,3-butadiene. Although the first mentions of the compound date back to the early 1950s, the compound has not yet been examined thoroughly enough. Therefore, in this article, a comprehensive study of (1E,3E)-1,4-dinitro-1,3-butadiene has been described. For this purpose, an experimental study including the synthesis process as well as an evaluation of the spectral characteristics has been conducted. So as to better understand the properties of this compound, a computational study of reactivity indices based on MEDT and also an assessment of pharmacokinetics and biological activity according to ADME and PASS methodologies have been made. On this basis, some future application trends of (1E,3E)-1,4-dinitro-1,3-butadiene have been proposed.

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4

Nugraha, Rivo YB, Icha FD Faratisha, Kana Mardhiyyah, et al. "Antimalarial Properties of Isoquinoline Derivative from Streptomyces hygroscopicus subsp. Hygroscopicus: An In Silico Approach." BioMed Research International 2020 (January 9, 2020): 1–15. http://dx.doi.org/10.1155/2020/6135696.

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Malaria is one of the life-threatening diseases in the world. The spread of resistance to antimalarial drugs is a major challenge, and resistance to artemisinin has been reported in the Southeast Asian region. In the previous study, the active compound of Streptomyces hygroscopicus subsp. Hygroscopicus (S. hygroscopicus), eponemycin, has been shown to have antimalarial effects. To further analyze the effects of other active compounds on the Plasmodium parasite, identifying and analyzing the effectiveness of compounds contained in S. hygroscopicus through instrumentation of liquid chromatography/mass spectrometry (LC/MS) and in silico studies were very useful. This study aimed at identifying other derivative compounds from S. hygroscopicus and screening the antimalarial activity of the compound by assessing the binding affinity, pharmacokinetic profile, and bond interaction. The derivative compounds were identified using LC/MS. Protein targets for derivative compounds were found through literature studies, and the results of identification of compounds and protein targets were reconstructed into three-dimensional models. Prediction of pharmacokinetic profiles was carried out using Swiss ADME. Screening of protein targets for the derivative compound was carried out using the reverse molecular docking method. Analyzing bond interaction was done by LigPlot. One compound from S. hygroscopicus, i.e., 6,7-dinitro-2-[1, 2, 4]triazole-4-yl-benzo[de]isoquinoline-1,3-dione, was successfully identified using LC/MS. This compound was an isoquinoline derivative compound. Through literature studies with inclusion criteria, thirteen protein targets were obtained for reverse molecular docking. This isoquinoline derivative had the potential to bind to each protein target. The pharmacokinetic profile showed that this compound had the drug-likeness criteria. Conclusion. 6,7-Dinitro-2-[1, 2, 4]triazole-4-yl-benzo[de]isoquinoline-1,3-dione has antimalarial activity as shown by reverse molecular docking studies and pharmacokinetic profiles. The best inhibitory ability of compounds based on bond affinity is with adenylosuccinate synthetase.

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5

Dagley, IJ, and JL Flippenanderson. "Synthesis of Cyclic Nitramines From Products of the Cyclocondensation Reaction of Guanidine With 2,3,5,6-Tetrahydroxypiperazine-1,4-dicarbaldehyde." Australian Journal of Chemistry 47, no. 11 (1994): 2033. http://dx.doi.org/10.1071/ch9942033.

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The reaction of 2,3,5,6-tetrahydroxypiperazine-1,4-dicarbaldehyde (1) with guanidine hydrochloride in hydrochloric acid can be controlled to give 2,6-diiminododecahydrodiimidazo[4,5-b:4′,5′-e] pyrazine (2a) or the cis isomer of 4,5-diamino-2-iminoimidazolidine (4). Compound (4) reacts with formaldehyde, or formic acid followed by reduction, to give 2-iminooctahydroimidazo[4,5-d] imidazole (7). Treatment of (2a) or (7) with nitric acid gives dinitro derivatives that were isolated as nitric acid salts of the cyclic guanidines. Reaction of the dinitro derivatives with nitric acid/acetic anhydride in the presence of chloride ion gives 4,8-dinitro-2,6-bis( nitroimino ) dodecahydrodiimidazo -[4,5-b:4′,5′-e] pyrazine (3a) and 1,3-dinitro-5-( nitroimino ) octahydroimidazo [4,5-d] imidazole (9). The reaction of (7) with nitric acid/ trifluoroacetic anhydride was controlled to give either the tetranitro or a dinitro bis ( trifluoroacetyl ) derivative of the corresponding bicyclic urea.

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6

Li, Yonglian, Kun Zhao, Zhidi Wu, et al. "Discovery of Cinnamic Acid Derivatives as Potent Anti-H. pylori Agents." Molecules 29, no. 19 (2024): 4548. http://dx.doi.org/10.3390/molecules29194548.

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Antibiotics are currently used for the treatment of Helicobacter pylori (H. pylori), which is confirmed to be the major cause of gastric disorders. However, the long-term consumption of antibiotics has already caused antibiotic resistance and side effects in vivo. Therefore, there is an emerging need for searching for safe and effective anti-H. pylori agents. Inspired by the excellent bioactivities of cinnamic acid, a series of cinnamic acid derivatives (compounds 1–30) were synthesized and determined for H. pylori inhibition. The initial screening revealed that compound 23, a 2,4-dinitro cinnamic acid derivative containing 4-methoxyphenol, showed excellent H. pylori inhibition with an MIC value of 4 μM. Further studies indicated that compound 23 showed anti-bacterial activity and had a bactericidal effect on H. pylori due to the destruction of the bacterial structure. Molecular docking analysis revealed that the 2,4-dinitro groups in cinnamic acid moiety formed hydrogen bonding with amino acid residues in an active pocket of H. pylori protein. Interestingly, the ester moiety fitted into the hydrophobic pocket, attaining additional stability to compound 23. Above all, the present study reveals that compound 23 could be considered a promising anti-H. pylori agent to treat H. pylori causing gastritis.

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7

Guo, Benyue, Xiya Zhang, Xiangyang Lin, Haifeng Huang, and Jun Yang. "Combining potassium with positive oxygen-balanced polynitropyrazole: a promising way to develop green primary explosives." New Journal of Chemistry 45, no. 43 (2021): 20426–31. http://dx.doi.org/10.1039/d1nj04452d.

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A novel green primary explosive dipotassium 3,5-dinitro-4-nitramino-1-(dinitromethyl) pyrazole (compound 6) has been synthesized and its physicochemical and energetic properties have been fully characterized.

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8

Anguera, Gonzalo, Maria C. Llinàs, Xavier Batllori, and David Sánchez-García. "Aryl nitroporphycenes and derivatives: first regioselective synthesis of dinitroporphycenes." Journal of Porphyrins and Phthalocyanines 15, no. 09n10 (2011): 865–70. http://dx.doi.org/10.1142/s1088424611003744.

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The nitration reaction of 2,7,12,17-tetraphenylporphycene has been studied. The use of AgNO3 and a mixture of acetic acid and 1,2-dichloroethane as a mild nitrating system provides an optimized preparation of 9-nitro-2,7,12,17-tetraphenylporphycene and a regioselective synthesis of 9,20-dinitro-2,7,12,17-tetraphenylporphycene. While 25 min of reaction are needed to obtain the mononitrated compound, 4 h are necessary to yield a mixture of 9,20-dinitro and 9,19-dinitro 2,7,12,17- tetraphenylporphycene in a proportion of 3 to 1. From this mixture, the geometric isomers can be isolated by fractional crystallization. 9-Nitro-2,7,12,17-tetraphenylporphycene can be reduced to the corresponding amino derivative, which is the starting material to obtain 9-(glutaric methylesteramide)- 2,7,12,17-tetraphenylporphycene, a versatile derivative useful for conjugation.

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9

Micheletti, Gabriele, Dario Telese, Silvia Fazzini, and Carla Boga. "1,1’,1’’-(2’,4’-Dinitro-[1,1’-biphenyl]-2,4,6-triyl)tripiperidine." Molbank 2020, no. 3 (2020): M1154. http://dx.doi.org/10.3390/m1154.

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The compound 1,1’,1’’-(2’,4’-dinitro-[1,1’-biphenyl]-2,4,6-triyl)tripiperidine was synthesized by SEAr/SNAr reaction between 1-fluoro-2,4-dinitrobenzene and 1,3,5-tris(N-piperidinyl)benzene. The structure of the newly synthesized compound was elucidated based on 1H-NMR, 13C-NMR, ESI-MS, UV-Vis and IR spectroscopy.

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10

Frunza, Mihaela, Gabriela Lisa, and Marcel Ionel Popa. "Preparation and Characterization of New Hybrid Materials Type Layered Double Hydroxides Intercalated with 4,6-dinitro-o-cresols." Revista de Chimie 59, no. 2 (2008): 165–67. http://dx.doi.org/10.37358/rc.08.2.1726.

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The paper presents the tailoring synthesis and physico-chemical characterization of layered double hydroxides (LDH) intercalated with 4,6-dinitro-o-cresol (DNOC) by coprecipitation method. The X-ray diffraction (DRX), Fourier transformed infrared spectroscopy (FTIR) and thermogravimetric (TG -DTG) analysis point out the presence of the organic compound in the network structure of the synthesized materials. Considering together the pesticide activity of 4,6-dinitro-o-cresol and the biocompatibility of the layered double hydroxides the new synthesized materials could open interesting perspectives for obtaining more environmentally friendly insecticides.

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11

Fischer, Alfred, George N. Henderson, and Lokanathan M. Iyer. "ipso Nitration. XXVI. Nitration of 1,2-dimethyl-4-nitrobenzene. Formation and reactions of adducts." Canadian Journal of Chemistry 63, no. 9 (1985): 2390–400. http://dx.doi.org/10.1139/v85-396.

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Nitration of 1,2-dimethyl-4-nitrobenzene in a mixture of acetic anhydride and trifluoroacetic anhydride gives the diastereoisomers of 4,5-dimethyl-2,4-dinitrocyclohexa-2,5-dienyl acetate (50%), in addition to the 1,2-dimethyldinitrobenzenes. In moderate and more strongly acid conditions the adduct gives 4-nitro-, 3,4-dinitro-, and 3,5-dinitro-o-xylene. In neutral and weakly acid solutions 4-nitro- and 3,5-dinitro-o-xylene are formed by a radical and a sigmatropic pathway. The adduct reacts facilely with nucleophiles by allylic substitution to give a 5,6-dimethyl-6-nitrocyclohexa-2,4-dienyl derivative which, in many instances, undergoes a second allylic substitution to a new 4,5-dimethyl-2,4-dinitrocyclohexa-2,5-dienyl derivative. Depending on the nature of the introduced substituent, these 2,4- and 2,5-dienyl products may eliminate nitrous acid, under the reaction conditions, to give the corresponding aromatic compound. The dienyl acetates undergo acid-catalysed transesterification to the corresponding dienols.

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12

Haiges, R., G. Bélanger-Chabot, S. M. Kaplan, and K. O. Christe. "Preparation and characterization of 3,5-dinitro-1H-1,2,4-triazole." Dalton Transactions 44, no. 16 (2015): 7586–94. http://dx.doi.org/10.1039/c5dt00888c.

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3,5-Dinitro-1H-1,2,4-triazole was isolated as an impact and friction sensitive solid, and fully characterized for the first time. The compound decomposes explosively upon heating to 170 °C. Impurities might lower the decomposition temperature and increase the sensitivity of the material.

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13

Windler, G. Kenneth, Brian L. Scott, Neil C. Tomson, and Philip W. Leonard. "Crystal structure of 4,5-dinitro-1H-imidazole." Acta Crystallographica Section E Crystallographic Communications 71, no. 9 (2015): o634. http://dx.doi.org/10.1107/s2056989015013432.

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The title compound, C3H2N4O4, forms crystals with two molecules in the asymmetric unit which are conformationally similar. With the exception of the O atoms of the nitro groups, the molecules are essentially planar. In the crystal, adjacent molecules are associated by N—H...N hydrogen bonds involving the imidazole N—H donors and N-atom acceptors of the unsaturated nitrogen of neighboring rings, forming layers parallel to (010).

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14

Micheletti, Gabriele, Dario Telese, and Carla Boga. "4,6-Dinitro-7-(thiazol-2-ylamino)benzo[c][1,2,5]oxadiazole 1-oxide." Molbank 2020, no. 4 (2020): M1165. http://dx.doi.org/10.3390/m1165.

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4,6-Dinitro-7-(thiazol-2-ylamino)benzo[c][1,2,5]oxadiazole 1-oxide was synthesized by a SNAr reaction between 7-chloro-4,6-dinitrobenzofuroxan and 2-aminothiazole. The structure of the newly synthesized compound (45% yield) was elucidated based on 1H-NMR, 13C-NMR, NOESY-1D, ESI-MS, UV-Vis, and FT-IR techniques.

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15

Golovanov, Alexander A., Anna V. Vologzhanina, Evgeniya D. Voronova, Vadim V. Bekin, and Sergey V. Naumov. "Crystal structure of (E)-1-(2,4-dinitrophenyl)-2-[(E)-5-phenyl-1-(p-tolyl)pent-2-en-4-yn-1-ylidene]hydrazine." Acta Crystallographica Section E Crystallographic Communications 71, no. 11 (2015): o846—o847. http://dx.doi.org/10.1107/s2056989015019301.

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In the title compound, C24H18N4O4, the plane of the phenyl ring is inclined to those of the toluene ring and the dinitro-substituted benzene ring by 66.96 (19) and 47.06 (18)°, respectively, while the planes of the two benzene rings are inclined to one another by 36.26 (19)°. There is an intramolecular N—H...O hydrogen bond between the NH group and the O atom of a nitro group, forming anS(6) ring motif. In the crystal, molecules are linked by C—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional network. There are also weak π–π interactions present involving the phenyl ring and the dinitro-substituted benzene ring [inter-centroid distance = 3.741 (2) Å].

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16

Grimmett, MR, ST Hua, KC Chang, SA Foley, and J. Simpson. "1,4-Dinitroimidazole and Derivatives. Structure and Thermal Rearrangement." Australian Journal of Chemistry 42, no. 8 (1989): 1281. http://dx.doi.org/10.1071/ch9891281.

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Nitration of 4-nitroimidazole in acetic anhydride/glacial acetic acid gives 1,4-dinitroimidazole. The crystal and molecular structure of this compound have been determined by direct methods. Crystals are orthorhombic; P212121, a 5.853(3), b 9.591(8), c 10.392(5) � , V 583.4(7) � 3 , Dm 1 .76 g cm-1, Dc, 1 .80 g cm-1 (Z = 4); λ 0.71069 � ; T 173 K. The structure was refined to R = 0.048 for 926 reflections [I > 2 σ(1)]. Both 2-methyl-4-nitro- and 5-methyl-4-nitro-imidazoles N-nitrate under the same conditions. When heated in solution at 100-140�C 1,4-dinitro- and 2-methyl-1,4-dinitro-imidazoles rearrange to give C-nitro isomers and some denitration products, but 5(4)-methyl-1,4(5)-dinitroimidazole failed to give identifiable products.

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17

Liu, Yaxin, Meifang Lv, Guofeng Zhang, Zhen Dong, and Zhiwen Ye. "High-Density Energetic Materials with Low Mechanical Sensitivity and Twinning Derived from Nitroimidazole Fused Ring." Molecules 29, no. 2 (2024): 353. http://dx.doi.org/10.3390/molecules29020353.

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The innovative synthesis of 3,8-dibromo-2,9-dinitro-5,6-dihydrodiimidazo [1,2-a:2′,1′-c]pyrazine and 3,9-dibromo-2,10-dinitro-6,7-dihydro-5H-diimidazo [1,2-a:2′,1′-c][1,4]diazepine is described in this study. The tricyclic fused molecular structures are formed by the respective amalgamation of piperazine and homopiperazine with the imidazole ring containing nitro. Compound 1 and 2 possess excellent high-density physical properties (ρ1 = 2.49 g/cm3, ρ2 = 2.35 g/cm3) due to the presence of a fused ring structure and Br atom. In addition to their high density, they have high decomposition temperatures (Td > 290 °C) which means that they have excellent thermal stability and can be used as potential heat-resistant explosives. Low mechanical sensitivities (IS > 40 J, FS > 360 N) are observed. The twinning structure of 2 was resolved by X-ray diffraction. Non-covalent interaction analysis, Hirshfeld surfaces, 2D fingerprint plot, and Electrostatic potential analysis were used to understand the intramolecular interactions in relation to physicochemical properties. The unique structures of this type of compound provide new potential for the evolution of energetic materials.

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18

Yan, Jin, Ding Yinhao, Hou Xichao, Dong Jingjing, Lu Jianqiang, and Feng Baicheng. "Green synthesis of symmetric aryl ether dinitro compounds in deep eutectic solvents." Journal of Indian Chemical Society Vol. 97, Jan 2020 (2020): 101–7. https://doi.org/10.5281/zenodo.5651052.

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College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China E-mail: aurock@126.com Manuscript received online 12 November 2019, revised and accepted 01 January 2020 A series of symmetric aryl ether dinitro compounds were synthesized by 4Urea/ZnCl2 as green solvent and catalyst, and halogenated aromatic hydrocarbon derivatives and dihydroxy compounds as raw materials. This method has the advantages of easy operation, simple recrystallization, environmental friendliness and biodegradability. The structures of the products were subjected to 1H NMR, and the reaction conditions, reaction mechanism and greening advantages of deep eutectic solvents were discussed at the end of the experiments. We learned from the results of the experiments that both the aliphatic dihydroxy compounds and the aromatic dihydroxy compounds could proceed effectively in Ullmann reaction, and the desired products could be obtained in acceptable yields. When using this methodology, symmetric aryl ether dinitro compounds could be synthesized simply at 80ºC in 2 h with high yields (66% ~94%). Meanwhile, the DES, called deep eutectic solvent which is composed of 4Urea/ZnCl2 , could be recycled at least five times without an obvious decraese in the catalytic activity.

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19

Kouakou, Assoman, El Mostapha Rakib, Abdelghani El Malki, Mohamed Saadi, and Lahcen El Ammari. "6,6′-Dinitro-1,1′-(ethane-1,2-diyl)di(1H-indazole)." Acta Crystallographica Section E Structure Reports Online 70, no. 4 (2014): o390. http://dx.doi.org/10.1107/s1600536814004516.

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The molecule of the title compound, C16H12N6O4, is built up from two fused five- and six-membered rings linked by an ethylene group. The dihedral angle between the planes through the indazole ring systems is 39.74 (5)°. The nitro groups are tilted by 7.2 (2) and 8.5 (2)° with respect to planes of the fused-ring systems. In the crystal, molecules are linked by C—H...N and C—H...O hydrogen bonds into chains running parallel to thecaxis.

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20

Devi, Eeduri R., Reddymasu Sreenivasulu, Koya P. Rao, Ratnakaram V. Nadh, and Malladi Sireesha. "Novel 1,3,4-Thiadiazole Linked Amide Derivatives of Pteridone: Synthesis and Study of Anticancer Activities." Letters in Organic Chemistry 17, no. 1 (2019): 54–60. http://dx.doi.org/10.2174/1570178616666190528095548.

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Cancer is a second leading cause of death after heart attack, in developing as well as undeveloped countries. It is caused by unregulated growth and metastasis of the abnormal cancer cells. Cancer can be cured by radiation, immunotherapy and chemotherapy, among them; chemotherapy is a good treatment for cancer, in which chemotherapeutic drug is used. The anticancer activity of newly synthesized compounds (13a-j) was carried out on four different types of human cancer cell lines like MCF-7 (breast), A549 (lung), Colo-205 (colon) and A2780 (ovarian) by the MTT method, and compared to etoposide used as a positive control. Among them, compound 13g with electron-withdrawing (3,5-dinitro) group, exhibited more promising activity in all cell lines (MCF-7 = 0.10&#177;0.076 &#181;M, A549 = 0.17&#177;0.039 &#181;M, Colo-205= 0.13&#177;0.022 &#181;M and A2780 = 0.87&#177;0.027&#181;M). This compound may act as lead drug in cancer chemotherapy. In future, this compound can be examined for clinical studies.

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21

Bender, Timothy P., Yu Qi, Pierre Desjardins, and Zhi Yuan Wang. "Article." Canadian Journal of Chemistry 77, no. 8 (1999): 1444–52. http://dx.doi.org/10.1139/v99-147.

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Herein, we describe the synthesis, characterization, and electrochemical behavior of dendritic aryl imides derived from a core compound 3,12-dinitro-5,6,9,10-tetrahydro[5]helicene-7,8-dicarboxylic anhydride (3). Compound 3 is an AX2 type system (where X is a masked or protected group), possesses a well-defined spatial orientation, is conformationally rigid, and contains a conjugated o-terphenyl moiety as part of its molecular structure. This compound is used as a building block in the construction of dendritic aryl imides using a divergent synthetic approach. Dendrons from generations one through three were synthesized, and their identities were confirmed. A comparison of the properties of the dendrons, several model compounds, and a linear oligoimide, all containing either the tetrahydro[5]helicene or o-terphenyl units, has been made. There are differences in their hydrodynamic volume, glass transition temperature, and electrochemical behaviour. All dendrons are electrochemically active and exhibit well-defined and reversible redox cycles. Furthermore, all dendrons are fluorescent, and the intensity of the fluorescent emission is dependent on the generation of the dendron.Key words: dendrimer, dendron, electrochemistry, helicene, tetrahydro[5]helicene.

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22

Ajenjo, Javier, Martin Greenhall, Camillo Zarantonello, and Petr Beier. "Synthesis and nucleophilic aromatic substitution of 3-fluoro-5-nitro-1-(pentafluorosulfanyl)benzene." Beilstein Journal of Organic Chemistry 12 (February 3, 2016): 192–97. http://dx.doi.org/10.3762/bjoc.12.21.

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3-Fluoro-5-nitro-1-(pentafluorosulfanyl)benzene was prepared by three different ways: as a byproduct of direct fluorination of 1,2-bis(3-nitrophenyl)disulfane, by direct fluorination of 4-nitro-1-(pentafluorosulfanyl)benzene, and by fluorodenitration of 3,5-dinitro-1-(pentafluorosulfanyl)benzene. The title compound was subjected to a nucleophilic aromatic substitution of the fluorine atom with oxygen, sulfur and nitrogen nucleophiles affording novel (pentafluorosulfanyl)benzenes with 3,5-disubstitution pattern. Vicarious nucleophilic substitution of the title compound with carbon, oxygen, and nitrogen nucleophiles provided 3-fluoro-5-nitro-1-(pentafluorosulfanyl)benzenes substituted in position four.

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23

Ohba, Shigeru, Naoki Yamada, and Makoto Eishima. "trans-Dinitro(1,4,8,11-tetraazacyclotetradecane-N,N′,N′′,N′′′)cobalt(III) perchlorate." Acta Crystallographica Section E Structure Reports Online 57, no. 1 (2000): m12—m13. http://dx.doi.org/10.1107/s1600536800018778.

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In the title compound,trans-[Co(NO2)2(cyclam)]ClO4, (I), where cyclam is 1,4,8,11-tetraazacyclotetradecane (C10H24N4), the CoIIIcomplex has a distorted octahedral coordination. The O atoms of each nitro ligand are disordered over two sites with 65:35% occupancy.

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Nikiforova, M. E., D. B. Kayumova, I. P. Malkerova, et al. "Structure and Thermal Characteristics of Bis(triethylammonium)-tetrakis(3,5-dinitro-2-pyridonato)cobalt(II)." Координационная химия 49, no. 5 (2023): 290–97. http://dx.doi.org/10.31857/s0132344x22600333.

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The ionic compound [Co(OC5H2N(NO2)2)4]((C2H5)3NH)2 (I) was synthesized by the reaction of CoCl2·6H2O with 2-hydroxy-3,5-dinitropyridine in acetonitrile in the presence of triethylamine as a deprotonating agent. The structure of compound I was studied by X-ray diffraction (CCDC no. 2196071) and thermodynamic characteristics of I were determined.

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25

Moormann, Widukind, Daniel Langbehn, and Rainer Herges. "Synthesis of functionalized diazocines for application as building blocks in photo- and mechanoresponsive materials." Beilstein Journal of Organic Chemistry 15 (March 20, 2019): 727–32. http://dx.doi.org/10.3762/bjoc.15.68.

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Seven symmetrically 3,3’-substituted diazocines were synthesized. Functional groups include alcohol, azide, amine and vinyl groups, which are suitable for polymer synthesis. Upon irradiation at 385 and 530 nm the diazocines perform a reversible, pincer-type movement switching the 3,3’-distance between 6.1 Å (cis, stable isomer) and 8.2 Å (trans, metastable isomer). Key reactions in the synthesis are an oxidative C–C coupling of 2-nitrotoluenes (75–82% yield) and a reductive ring closure to form the diazocines (56–60% yield). The cyclization of the dinitro compound to the azo compound was improved in yield and reproducibility, by over-reduction to the hydrazine and reoxidation to the azo unit. In contrast to 3,3’- and 4,4’-diaminodiazocine, which have been implemented in macromolecules for conformation switching, our compounds exhibit improved photophysical properties (photostationary states, separation of absorption bands in the cis and trans configuration). Hence they are promising candidates as molecular switches in photo and mechanoresponsive macromolecules and other smart materials.

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26

Arslan, Mustafa, Erol Asker, John Masnovi, and Ronald J. Baker. "10,10′-Dinitro-10,10′-(butane-1,4-diyl)dianthracen-9(10H)-one." Acta Crystallographica Section E Structure Reports Online 62, no. 7 (2006): o2819—o2821. http://dx.doi.org/10.1107/s160053680602157x.

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The title compound, C32H24N2O6, was obtained as the decomposition product of (E,E)-1,4-bis[9,10-dihydro-9-nitro-10-(trinitromethyl)-9-anthryl]butane, which was synthesized via a photochemical reaction of 1,4-bis(9-anthryl)butane with tetranitromethane. The asymmetric unit contains one half-molecule; the complete molecule is generated by a center of inversion. The crystal packing is determined mainly by intermolecular C—H...O interactions.

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27

Külen, Seda, and Sebla Dincer. "Evaluation of the effects of some benzimidazole derivatives on germination parameters of wheat varieties." Journal of Agricultural Sciences, Belgrade 69, no. 2 (2024): 121–34. http://dx.doi.org/10.2298/jas2402121k.

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This study aims to investigate the effect of some benzimidazole derivatives on the germination parameters of bread and durum wheat varieties. These derivatives contain both unsubstituted and substituted benzimidazole structures to determine the effect of the substituents on germination. Three different durum wheat varieties (?e?it-1252, Eminbey, and K?z?ltan-91) and three different bread wheat varieties (Demir 2000, Bayraktar 2000, and Tosunbey) were used in the study. First, 1H-benzimidazole (1) and 5-nitro-1H-benzimidazole (2) compounds were used to synthesize dinitro compounds (5,6-dnitro-1H-benzimidazole (3), 5,6-dinitro-2-methyl-1H-benzimidazole (4)) in order to investigate the effects of wheat on germination characteristics. Subsequently, these compounds were each reduced to nitroamine compounds (2-methyl-5-nitro-1H-benzimidazole-6-amine (5), 5-nitro-1H-benzimidazole-6-amine (6)). Azo dyes (1-[(5-nitro-1H-benzimidazol-6-yl)diazenyl]naphthalene-2-ol (7), 1-[(2-methyl-5-nitro-1H-benzimidazol- 6-yl)diazenyl]naphthalene-2-ol (8)) and Schiff base compound (2-[(2-methyl-5-nitro-1H-benzimidazol-6-yl)imino]methyl}phenol (9)) were synthesized from nitroamine compounds. Wheat samples whose germination parameters were to be investigated were treated with benzimidazole derivatives synthesized at a concentration of 10-6M. Germination rates, coleoptile lengths, and root lengths of wheat varieties were measured on the 8th day of germination. The obtained results demonstrated that the efficiency of the benzimidazole compounds varied depending on the wheat varieties and germination parameters. 5-nitro-1H-benzimidazole-6-amine (6) had the greatest effect on germination rate while 1H-benzimidazole (1) had the greatest effect on root and coleoptile lengths in all varieties.

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28

Waterlot, C., B. Haskiak, and D. Couturier. "The dichotomy between nitration of substituted 1,4-dimethoxybenzenes and formation of corresponding 1,4-benzoquinones by using nitric and sulfuric acid." Journal of Chemical Research 2000, no. 3 (2000): 106–7. http://dx.doi.org/10.3184/030823400103166788.

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Various alkyl-substituted p-dimethoxybenzenes (ArH) react readily with nitric acid and sulfuric to form nitro-products (ArNO2). When the nitric acid is used in excess, the nitro-product react via either nitration to dinitro-compound (Ar(NO2)2) or via oxidative demethylation to nitro- p-quinone (Q). As such, the competition between the nitration, polynitration and oxidative dealkylation is effectively modulated by the added nitric acid and the alkyl-substituted p-dimethoxybenzenes.

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29

Fouzia Chang, Fouzia Chang, Najma Memon Najma Memon, Shahabuddin Memon Shahabuddin Memon, et al. "Synthesis, Crystal Structure and Antimicrobial Activity of Poly [bis-and#181;-3,5-dinitro-2-oxidobenzoato) (py) Cu II]." Journal of the chemical society of pakistan 42, no. 6 (2020): 928. http://dx.doi.org/10.52568/000693.

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A novel Poly [bis-and#181;-3,5-dinitro-2-oxidobenzoato) (py) Cu II]/(C12H7CuN3O7) was synthesized by a self assemble method at room temperature. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P 2 1/c with lattice parameters of a = 10.2143, b = 5.1651 and c = 26.608, α = 90, β = 99.720, γ = 90, Z = 4, V = 1383.60 (18) and#197;3.Pore size depicted from single crystal XRD data was 47and#197;. The central metal atom Cu (II) is coordinated with oxygen of carboxylates group and nitrogen atom of pyridine. The coordination polyhedron posses square pyramidal geometry is manifested by the N— Cu—O angle of 90o. The structure is composed of monomeric coordination units with the central copper (II) ion is not occupying a centre of symmetry.

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30

Fouzia Chang, Fouzia Chang, Najma Memon Najma Memon, Shahabuddin Memon Shahabuddin Memon, et al. "Synthesis, Crystal Structure and Antimicrobial Activity of Poly [bis-and#181;-3,5-dinitro-2-oxidobenzoato) (py) Cu II]." Journal of the chemical society of pakistan 42, no. 6 (2020): 928. http://dx.doi.org/10.52568/000693/jcsp/42.06.2020.

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A novel Poly [bis-and#181;-3,5-dinitro-2-oxidobenzoato) (py) Cu II]/(C12H7CuN3O7) was synthesized by a self assemble method at room temperature. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P 2 1/c with lattice parameters of a = 10.2143, b = 5.1651 and c = 26.608, α = 90, β = 99.720, γ = 90, Z = 4, V = 1383.60 (18) and#197;3.Pore size depicted from single crystal XRD data was 47and#197;. The central metal atom Cu (II) is coordinated with oxygen of carboxylates group and nitrogen atom of pyridine. The coordination polyhedron posses square pyramidal geometry is manifested by the N— Cu—O angle of 90o. The structure is composed of monomeric coordination units with the central copper (II) ion is not occupying a centre of symmetry.

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31

Rahman, Yuliatin, I. K. Suada, I. N. Wijaya, Gede P. Wirawan, Trisna A. Phabiola, and Ida Ayu P. Darmawati. "Phytochemical and Antioxidant Activity of the Ethanol Extracts of Songgolangit Plant (Tridax procumbens L.)." Tropical Journal of Phytochemistry and Pharmaceutical Sciences 3, no. 5 (2024): 314. https://doi.org/10.26538/tjpps/v3i5.4.

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The songgolangit plant is used by some Indonesians as a traditional wound medicine. Therefore, this study was conducted to determine the content of phytochemical compounds and antioxidant activity in ethanol extracts of songgolangit plants (Tridax procumbens L.) so that the use of this plant is more widespread and scientifically proven to contain compounds that can function as drugs. This research uses the GC-MS (Gas Chromatography-Mass Spectrometry) method because this method can separate compounds that are mixed together and can identify various compounds even in low concentrations. Antioxidant activity testing uses the DPPH (1,1-Diphenyl-2-Picrylhydrazyl) method, this method is often used because it is fast, simple, and does not require high costs for screening free radical capture activity. Extract testing via GC-MS showed that the leaf sample of the songgolangit plant had 15 compounds, the stem sample had 11 compounds, and the flower sample had 11 compounds. Only three compounds were found equally in both leaf, stem, and flower. These compounds were 1,2,5-oxadiazol-3-carboxamide, 4,4'-azobis-, 2,2'-dioxide with a function as an antifungal activity. The 4,6-dichloro-5,7-dinitro-2,1,3-benzothiadiazole compound has been no specific research on this compound. Meanwhile 5,8-epoxy-15-nor-labdane was a compound that had antidiabetic function. Songgolangit plants contain alkaloids, tannins, terpenoids, flavonoids, steroids, organic compounds, fatty acids, amines, naphthalene acids and catecholamines. Antioxidant activity analysis showed that songgolangit plants had an IC50 value of 81 µg/mL in leaf, 80 µg/mL in stem, and 81µg/mL in flower, and all had strong antioxidant activity category.

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32

Arslan, Mustafa, Erol Asker, John Masnovi, and Ronald J. Baker. "10,10′-Dinitro-10,10′-(propane-1,3-diyl)di-10H-anthracen-9-one." Acta Crystallographica Section E Structure Reports Online 62, no. 5 (2006): o2037—o2039. http://dx.doi.org/10.1107/s1600536806013705.

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The title compound, C31H22N2O6, was obtained as the decomposition product of (E,E)-1,3-bis[9,10-dihydro-9-nitro-10-(trinitromethyl)-9-anthryl]propane, which was synthesized via a photochemical reaction of 1,3-di-9-anthrylpropane with tetranitromethane. Intermolecular C—H...O interactions are the most prominent features of the crystal packing; no indications of any intermolecular π–π stacking were found.

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33

Bai, Hui, Hong Gao, and Ming Hu. "A Zigzag Chain Cd (II) Coordination Polymer Based on 2,4-Dinitro-benzoic Acid Ligand: Syntheses, Structure and Photoluminescence." Advanced Materials Research 997 (August 2014): 140–45. http://dx.doi.org/10.4028/www.scientific.net/amr.997.140.

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The coordination polymer, namely, [Cd (L)2(phen)]n (1) (HL=2,4-dinitro-benzoic acid, phen=1,10-phenanthroline) has been hydrothermally synthesized. Compound 1 was structurally characterized by IR spectra, thermogravimetric analysis and single-crystal X-ray diffractions. The carboxylate groups of L- adopt the bridging monodentate and bidentate modes to link two Cd2+ ions, resulting in a 1-D zigzag chain structure. The solid state photoluminescent property of 1 has been investigated at room temperature.

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34

Sihag, Sheetal, Parvesh Devi, Rajvir Singh, and Sushila Singh. "Synthesis, Characterization and Bioactivity of Propranolol and it's Derivatives." Asian Journal of Organic & Medicinal Chemistry 7, no. 1 (2022): 92–98. http://dx.doi.org/10.14233/ajomc.2022.ajomc-p368.

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Herein, the conventional method used for β-blocker synthesis is initiated by refluxing biphenyl-2-ol (1) with an epoxy ring (2) in the presence of K2CO3 to obtain 2-[(biphenyl-2-yloxy)methyl]oxirane (3). Compound (3) was then reacted with 99% isopropylamine (4) and various substituted phenols (6a-i) to form 1-(biphenyl-2-yloxy)-3-(propan-2-ylamino)propan-2-ol (5) and 1-(2,6-dimethyl-/4-methoxy- /4-chloro-3-hydroxy-/2,6-dimethoxy-/3,4-dimethyl-/4-amine-/4-bromo/3,4-dinitro-/2,4- dihydroxyphenoxy)-3-(biphenyl-2-yloxy)-propan-2-ols (7a-i), respectively. The synthesized compounds were analyzed by 1H NMR and FTIR spectroscopy to determine their structure and also evaluated for their antifungal activity against Rhizoctonia solani and Aspergillus niger using the food poison technique. From the activity data, it was found that compound 1-(biphenyl-2-yloxy)-3-(propan- 2-ylamino)-propan-2-ol (5) was most active against both the fungi Rhizoctonia solani and Aspergillus niger. The antibacterial activity was also determined against Bacillus species by zone of inhibition method. The compounds (5, 7a-i) were also evaluated for its herbicidal activity.

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35

Möhrle, H., and R. Nießen. "Reaktionen von Isochinolinium-Salzen mit Hydroxylamin-Derivaten, 1. Mitteilung. N-(Nitrophenyl)-substituierte Verbindungen/Reactions of Isoquinolinium Salts with Hydroxylamine Derivatives, 1st Communication. N-(Nitrophenyl) Substituted Compounds." Zeitschrift für Naturforschung B 54, no. 2 (1999): 225–33. http://dx.doi.org/10.1515/znb-1999-0211.

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N-(Nitrophenyl) substituted isoquinolinium salts reacted with nucleophiles of the hydroxylamine type to different products depending on the electron withdrawing strength of the substituent. Mononitro compound 8 produced only the cyclic hydroxylamine 9a, the trinitroderivative 5 solely the ring cleaved oximes. The dinitro substance 1 held an intermediate position and gave rise to a labile cyclic hydroxylamine and a more stable ring opened Z-enamine; hydroxylamine ethers generated cyclic products which showed in dimethylsulfoxide ring chain isomerism with the tautomers.

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36

Kubicki, M., T. W. Kindopp, M. V. Capparelli, and P. W. Codding. "Hydrogen-bond patterns in 1,4-dihydro-2,3-quinoxalinediones: ligands for the glycine modulatory site on the NMDA receptor." Acta Crystallographica Section B Structural Science 52, no. 3 (1996): 487–99. http://dx.doi.org/10.1107/s0108768195011773.

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The crystal structures of five 1,4-dihydro-2,3-quinoxalinediones, antagonists of the NMDA modulatory glycine binding site on the excitary amino acid (EAA) receptor complex, have been determined: (I) 6,7-dinitro-1,4-dihydro-2,3-quinoxalinedione (DNQX); (II) 5,7-dinitro-1,4-dihydro-2,3-quinoxalinedione (MNQX); (III) 6-nitro-1,4-dihydro-2,3-quinoxalinedione hydrate; (IV) 6,7-dichloro-1,4-dihydro-2,3-quinoxalinedione; (V) 5,7-dichloro-1,4-dihydro-2,3-quinoxalinedione dimethylformamide. The crystal structure of the most active compound (II) contains a unique intramolecular N—H...O(NO2) hydrogen bond, which may be important for activity, as semiempirical calculations show that this bond is stable over a wide range of dihedral angles between the planes of the molecule and of the nitro group. In the other compounds the intermolecular hydrogen bonds connect molecules into three-dimensional networks. In compounds (I), (III) and (IV) head-to-tail: π-stacking is found between molecules connected by a center of symmetry. The geometries of the hydrogen-bonded —NH—C=O fragments show evidence of π-cooperativity or resonance-assisted hydrogen bonding. Graph-set analysis of the hydrogen-bond patterns of quinoxalinedione derivatives shows a tendency to form two types of hydrogen-bonding motifs: a centrosymmetric dimeric ring and an infinite chain. Even though this pattern may be modified by the presence of additional hydrogen-bond acceptors and/or donors, as well as by solvent molecules, general similarities have been found. Comparison of all quinoxalinedione structures suggests that the hydrogen-bonding pattern necessary for the biological activity at the glycine binding site contains one donor and two acceptors.

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37

Wu, Qiong, Linghua Tan, Zusheng Hang, and Weihua Zhu. "New concept for the design of zero-hydrogen energetic materials with high energy and low sensitivity: achieving a good balance among parent compounds, nitro groups, and N-oxides." Canadian Journal of Chemistry 95, no. 5 (2017): 505–11. http://dx.doi.org/10.1139/cjc-2016-0355.

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A new powerful zero-hydrogen energetic compound DNDOBTT (2,7-dinitro-4N,9N-dioxide-bis[1,2,4]-triazolo)[1,5-b:1′,5′e][1,2,4,5] tetrazine) was produced by a new design concept of achieving a balance among the parent compound, nitro groups, and N-oxides. Its structure and properties was studied by the density functional theory. The breaking of N–N bond in the tetrazine ring is an initial decomposition step of DNDOBTT, and the energy barrier was predicted to be 175 kJ·mol−1. DNDOBTT has comparable detonation performance with some CHNO energetic compounds, including the most powerful ONC (octanitrocubane), whereas its sensitivity and thermal stability are obviously lower and better than those of ONC, respectively, indicating that DNDOBTT has both the high energy and reduced sensitivity and may be a valuable candidate for experiments. Therefore, a new novel energetic material DNDOBTT with good overall performance has been obtained successfully by the new design concept, and it may be applied to design and develop other novel improved zero-hydrogen energetic materials.

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38

Obruchnikova, Natalia V., and Oleg A. Rakitin. "4,4′-Difluoro-[3,3′-bi(1,2,5-oxadiazole)] 2,2′-Dioxide." Molbank 2023, no. 1 (2023): M1596. http://dx.doi.org/10.3390/m1596.

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1,2,5-Oxadiazole oxides (furoxans) are well known nitric oxide donors; among them, 4-fluorofuroxans have recently been found to be important photoinduced nitric oxide donors. In this research, it was shown that the reaction of 4,4′-dinitro-[3,3′-bi(1,2,5-oxadiazole)] 2,2′-dioxide with fluoro-containing reagents (tetrabutylammonium fluoride or cesium fluoride) selectively gave the bis-substitution product 4,4′-difluoro-[3,3′-bi(1,2,5-oxadiazole)] 2,2′-dioxide. The structure of the synthesized compound was established by elemental analysis, 13C, 19F-NMR and IR spectroscopy, and mass-spectrometry.

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39

Sadowski, Mikołaj, and Karolina Kula. "Unexpected Course of Reaction Between (1E,3E)-1,4-Dinitro-1,3-butadiene and N-Methyl Azomethine Ylide—A Comprehensive Experimental and Quantum-Chemical Study." Molecules 29, no. 21 (2024): 5066. http://dx.doi.org/10.3390/molecules29215066.

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In recent times, interest in the chemistry of conjugated nitrodienes is still significantly increasing. In particular, the application of these compounds as building blocks to obtain heterocycles is a popular object of research. Therefore, in continuation of our research devoted to the topic of conjugated nitrodienes, experimental and quantum-chemical studies of a cycloaddition reaction between (1E,3E)-1,4-dinitro-1,3-butadiene and N-methyl azomethine ylide have been investigated. The computational results present that the tested reaction is realized through a pdr-type polar mechanism. In turn, the experimental study shows that in a course of this cycloaddition, only one reaction product in the form of 1-methyl-3-(trans-2-nitrovinyl)-Δ3-pyrroline is created. The constitution of this compound has been confirmed via spectroscopic methods. Finally, ADME analysis indicated that the synthesized Δ3-pyrroline exhibits biological potential, and it is a good drug candidate according to Lipinski, Veber and Egan rules. Nevertheless, PASS simulation showed that the compound exhibits weak antimicrobial, inhibitory and antagonist properties. Preliminary in silico research shows that although the obtained Δ3-pyrroline is not a good candidate for a drug, the presence of a nitrovinyl moiety in its structure indicates that the compound is an initial basis for further modifications.

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40

Feng, Xiao-Qin, Duan-Lin Cao, and Jian-Lan Cui. "Synthesis and Thermal Decomposition Mechanism of the Energetic Compound 3,5-Dinitro-4-nitroxypyrazole." Journal of Energetic Materials 34, no. 3 (2016): 288–96. http://dx.doi.org/10.1080/07370652.2015.1064491.

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41

Zhang, Tao, Long Liu, Yan Qiang Zhang, and Zeng Xi Li. "Synthesis and Crystal Structure of Tridodecylammonium 3,5-Dinitro-1, 2, 4-1H-triazolate (TDADNT)." Advanced Materials Research 881-883 (January 2014): 205–10. http://dx.doi.org/10.4028/www.scientific.net/amr.881-883.205.

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Tridodecylammonium 3,5-dinitro-1,2,4-1H-triazolate (TDADNT) was synthesized and characterized by NMR, IR, and Raman spectra, elemental analysis and TG/DTA. Its structure was further confirmed by the single crystal X-ray diffraction (Fig. 2), which shows that the compound crystallizes in the triclinic space group P-1 with a = 8.9507(19) Å, b = 12.702(2) Å, c = 19.068(4) Å, α = 72.440(5) o, β = 89.620(7) o, γ = 84.901(7) o, V = 2058.3(7) Å3, Z = 2. The salt is thermally stable up to 270 °C with the TG/DTA measurements.

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42

Suresh, Patil, D. Jadhav S., M. Patil B., and B. Deshmukh M. "Synthesis and antimicrobial screening of some new N3-substituted derivatives of quinazolin-4(3H)-one." Journal of Indian Chemical Society Vol. 91, Jan 2014 (2014): 113–16. https://doi.org/10.5281/zenodo.5623967.

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Padmabhushan Dr. Vasantraodada Patil Mahavidyalaya, Tasgaon-416 312, Dist. Sangli, Maharashtra, India E-mail : sanyujapatil@yahoo.com Department of Chemistry, Shivaji University, Kolhapur-416 004, Maharashtra, India Manuscript received online 31 December 2012, revised 15 February 2013, accepted 05 March 2013 3-(2-Oxopropyl)quinazolin-4(3H)-one (1) when reacts with phenyl hydrazine, 2,4-dinitro phenyl hydrazine gave the corresponding hydrazones (2a,b). Also 1 on treatment with malononitrile forms intermediate dicyano compound 3 which again on reaction with hydrazine hydrate gave cyanohydrazine 4. When the synthesized compounds were screened for their antimicrobial activity, were found to be active against certain Gram +ve and –ve bacterial and fungal species. The excellent results showed by some of them. The synthesized compounds were characterized by the IR and 1H NMR spectral data along with elemental analysis.

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43

Rafique, Hummera, Aamer Saeed, Fouzia Perveen, et al. "Design, Synthesis, Crystal Structure, Fluorescence, Molecular Docking and DFT Studies of 3,6-Dinitro-N-octylcarbazole." Current Organic Chemistry 23, no. 15 (2019): 1681–87. http://dx.doi.org/10.2174/1385272823666190819094100.

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Carbazole derivatives have extensive π–conjugation due to which they are excellent organic electronics and show semiconducting properties. Carbazole-based various materials are important candidates due to their excellent redox and luminescent properties and good thermal and environmental stability, therefore, carbzole nucleus was chosen for exploring these properties. The title compound was recrystallized from a methanol solution in orthorhombic space group P 212121 with unit cell dimensions a = 9.663(2), b = 10.764(3), c =18.139(4), V= 1886.7(7) Å3, Z=4. Density functional theory (DFT) calculations have been carried out for the title compound using the 6-31G(d) basis set. The calculated results showed that the theoretically predicted geometry can well reproduce the experimentally calculated structural parameters.

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44

Zeng, Xiu Lin, Xue Hai Ju, and Hong Xu Gao. "Theoretical Study of 4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane (TEX)." Advanced Materials Research 554-556 (July 2012): 1618–23. http://dx.doi.org/10.4028/www.scientific.net/amr.554-556.1618.

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The heat of formation (HOF) for a caged owurtzitane analogue compound of 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane (TEX) was obtained by density functional theory B3LYP method with 6-31+G** basis set. The isodesmic reaction, instead of atomization reaction, makes good use of the available experimental data of HOFs and thus ensures the credibility of the result. The value of HOF of TEX is –448.37 kJ/mol. The predicted detonation velocity is about 8.2 km/s and detonation pressure is 31.44 GPa. The dissociation energy for the N-NO2 bond of TEX is 165.43 kJ/mol. There is large strain in TEX with strain energy of 62.47 kJ/mol. The nitro group interaction in TEX is small.

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45

Meng, Zhao-Hui, Hui Lian, Shu-Shen Zhang та Yu-Quan Feng. "Aquachlorido(3,5-dinitro-2-oxidobenzoato-κ2O1,O2)(1,10-phenanthroline-κ2N,N′)chromium(III)". Acta Crystallographica Section E Structure Reports Online 68, № 4 (2012): m388. http://dx.doi.org/10.1107/s1600536812009324.

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In the title compound, [Cr(C7H2N2O7)Cl(C12H8N2)(H2O)], the CrIIIatom displays a distorted octahedral coordination geometry, with the chelating phenantroline and 3,5-dinitrosalicylate ligands intranspositions. In the crystal, molecules are connectedviaO—H...O hydrogen bonds into a two-dimensional framework parallel to (100). In addition, there are π–π stacking interactions between phenanthroline ligands along thecaxis, with a mean interplanar distance of 3.456 (4) Å.

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46

Akshara, Vinayakrishnan* Aneesha Thomas Malavika K. Aswagosh K. "In-Silico Design, Synthesis and Biological Evaluation of Some Noval Benzimidazole Derivatives." International Journal of Pharmaceutical Sciences 3, no. 2 (2025): 1493–504. https://doi.org/10.5281/zenodo.14886450.

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Benzimidazole, a heterocyclic compound with versatile biological activity, serves as a scaffold for medicinal chemistry. We aimed to develop new derivatives with anti-inflammatory and anti-bacterial effects. The design was done using software tools, followed by synthesis, isolation, purification and characterization of two derivatives. The two novel derivatives are synthesized by the reaction of benzimidazole with 5-sulphosalicylic acid (BM 1) and 3,5-dinitro salicylic acid(BM 2). Biological activity was evaluated using protein denaturation and agar well diffusion method. The results showed these derivatives have effects comparable to standard drugs, making them promising candidates for further development.

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47

Hager, Cassandra J., Colin D. McMillen, Rakesh Sachdeva, Arthur W. Martin, and Joseph S. Thrasher. "New Fluorine-Containing Diamine Monomers for Potentially Improved Polyimides." Molecules 28, no. 19 (2023): 6855. http://dx.doi.org/10.3390/molecules28196855.

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Two new fluorine-containing diamine monomers were designed with the goal of reducing charge transfer complex (CTC) interactions between neighboring chains in polyimides (i.e., high transparency/low color) while hopefully maintaining the well-known thermal stability and flexibility generally associated with polyimides. The proposed diamines have been prepared through (1) the functionalization of 1,3-bis[(pentafluorobenzyl)oxy]benzene with 4-aminophenol and (2) the addition of 2-chloro-5-nitrobenzotrifluoride to 4,4′-bicyclohexanol followed by reduction of the resulting dinitro compound. The new compounds have been characterized by multinuclear NMR and IR spectroscopy and high-resolution liquid chromatography-mass spectrometry as well as single-crystal X-ray diffraction on the new diamine prepared from 4,4′-bicyclohexanol. Not only was the structure of the proposed new diamine confirmed, but another interesting example of hydrogen bonding between an N-H proton and the π-system of an aromatic ring was observed and documented. Initial polymerizations have been carried out via the two-step imidization process.

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48

Dmitrienko, A. O., A. A. Konnov, and M. S. Klenov. "Crystal structure of 3,3′-(E)-diazene-1,2-diylbis{4-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-1,2,5-oxadiazole}." Powder Diffraction 36, no. 2 (2021): 134–39. http://dx.doi.org/10.1017/s0885715621000208.

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The crystal structure of a novel high-energy density material 3,3′-(E)diazene-1,2-diylbis{4-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-1,2,5-oxadiazole} (C10H2N18O12) was determined and refined using laboratory powder diffraction data. The title compound crystallizes in space group P21/c with a = 9.5089(3) Å, b = 11.6331(4) Å, c = 10.6270(3) Å, β = 116.2370(12), V = 1054.43(6) Å3. The asymmetric unit contains half of the molecule. The molecular conformation contains a weak intramolecular hydrogen bond C–H⋯O–N, both nitro groups are disordered, and the structure is dominated by weak O⋯π and O⋯O contacts.

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49

Ustinov, Il'ya I., Nikolay V. Khlytin, Igor' V. Blokhin та ін. "INTERACTION OF HYDRIDE Σ-COMPLEX OF 5,7-DINITRO-8-HYDROXYQUINOLINE WITH SALTS OF AROMATIC DIAZO COMPOUNDS". IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 62, № 11 (2019): 85–91. http://dx.doi.org/10.6060/ivkkt.20196211.5916.

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Interaction between 5,7-dinitro-8-hydroxyquinoline hydride anionic σ-adduct and chlorides of substituted aryldiazonium in water yielded 5-arylazo-7-nitro-8-hydroxyquinolines, the substitution products of the nitro group at the C-5 σ-adduct position. The direction of the reaction agrees with the quantum-chemical calculations carried out earlier and the GMLA principle, which assumes that the mild acid, which is a diazocathione, will attack the reaction center to which the softest base corresponds, that is, the least negatively charged C-5 carbon atom, in contrast to the C-7 atom. It is shown that the yield of the product increases with the presence of an electron-withdrawing substituent in the diazocomponent. Also in this study, the synthesis of the hydride σ-adduct of 5,7-dinitro-8-hydroxyquinoline was optimized. It was found that the use of pure dimethylacetamide as a solvent, as well as the addition of sodium carbonate, increases the yield and purity of the synthesized σ-adduct. The structure of the obtained compounds was proved by the methods of NMR and IR spectroscopy. In the IR spectra of all synthesized azo compounds, weak absorption bands corresponding to the stretching vibrations of the azogroup (N = N) are fixed in the range of 1400-1465 cm-1, which also indirectly confirms the expected direction of the reaction. Otherwise, the bands of the azogroup vibrations would be shifted to the 1500-1600 cm-1 region as a result of azo-hydrazoic tautomerism. In 1H NMR spectra of synthesized compounds, there is no proton signal of intramolecular hydrogen bond at δ 14-15 ppm, characteristic of the hydrazine form. The proton signals of the arylazo group also confirm the presence of the latter. The use of anionic hydride σ-complexes of dinitroquinoline derivatives as azo-component in the reaction with aromatic diazo compound expands the synthetic possibilities of the azo coupling reaction and allows to obtaine new nitroazoquinolines.

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Li, Hong Ling, Xu Duo Bai, Yu Zhu, Yan Qiu Wang, Yu Liang, and Hai Jun Niu. "Electrochromic Property of Cured Epoxy Resins Containing Triphenylamine Moiety." Materials Science Forum 787 (April 2014): 11–17. http://dx.doi.org/10.4028/www.scientific.net/msf.787.11.

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4-Phenoxy-4', 4''-diaminotriphenylamine was synthesized from N, N-diarylation of 4-amino diphenyl ether and 4-fluoro nitrobenzene, and subsequent reduction of the resultant dinitro compound. The prepared triphenylamine and 4-methoxy-4', 4''-diaminotriphenylamine were dissolved in acetone respectively as the curing agents with epoxy resins to obtain a homogeneous mixture of the reactants. The cross-linked polymer film, which was well adhered to the ITO glass were cured by gradually increasing the temperature under N2 atmosphere. The cured epoxy resins films exhibited good thermal stability and electroactive properties. CV of the films revealed two pairs of reversible redox peaks, with coloration change from the colorless neutral state to the blue oxidized state.

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Journal articles on the topic 'Dinitro compound'

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