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Journal articles on the topic 'Nitrogen Donor Molecules'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Hasanova, S. S. "SYNTHESIS, PHYSICOCHEMICAL STUDY AND CRYSTAL STRUCTURE OF BIS-(PNITROBENZOATE)-DI-(PYRAZINE) NICKEL(II)-DIHYDRATE." Chemical Problems 20, no. 1 (2022): 95–101. http://dx.doi.org/10.32737/2221-8688-2022-1-95-101.

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The molecular structure of the new Ni(II) complex of p-nitrobenzoic acid and pyrazine was synthesized and deciphered. It found that the central atom was coordinated by the ligand of p-nitrobenzoic acid according to the monodentate type. Having the basic properties of the pyrazine molecule, it was coordinated by the nickel atom in a donor-acceptor type of bond through donor nitrogen atoms. Two water molecules through donor oxygen atoms were coordinated by nickel and complement its coordination number to six. Pyrazine molecules cross-link para-nitrobenzoate Ni(II) molecules with the help of dono

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2

Dressel, Martina P., Stefan Nogai, Raphael J. F. Berger, and Hubert Schmidbaur. "Beryllium Dichloride Coordination by Nitrogen Donor Molecules." Zeitschrift für Naturforschung B 58, no. 1 (2003): 173–82. http://dx.doi.org/10.1515/znb-2003-0127.

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Abstract The reaction of anhydrous beryllium chloride with nitrogen donors L in diethylether as a solvent under mild conditions affords 1:2 complexes of the type L2BeCl2 [L = benzonitrile (1), pyridine (2), 3,5-dimethylpyridine, pyrrolidine, piperidine (8), and diethylamine (10)]. Structural studies of compounds 1, 2, 8 (CHCl3), and 10 have shown that the complexes have the beryllium centers N2Cl2- tetracoordinated with a distorted tetrahedral geometry of the core unit. In crystals of 8 and 10 these molecules are associated to form helical strings via distinct N-H-Cl hydrogen bonding. The reac

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3

SHEKHAR, SRIVASTAVA, KUMAR SONI DILIP, and SHANKAR GUPTA HARI. "Some Molecular Adducts of Dibenzyltellurium(IV) Derivatives with Nitrogen Donor Molecules." Journal of Indian Chemical Society Vol. 73, Jun 1996 (1996): 255–56. https://doi.org/10.5281/zenodo.5897454.

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School of Studies m Chemistry, Jiwaji University, Gwahor-474 011 <em>Manuscript received 30 July 1993, revised 7 October 1994, accepted 4 November 1994</em> Some Molecular Adducts of dibenzyltellurium(IV) Derivatives with Nitrogen Donor Molecules.

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4

Kaduk, James A., Amy M. Gindhart, and Thomas N. Blanton. "Crystal structure of atazanavir, C38H52N6O7." Powder Diffraction 35, no. 2 (2020): 129–35. http://dx.doi.org/10.1017/s0885715620000135.

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The crystal structure of atazanavir has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Atazanavir crystallizes in space group P21 (#4) with a = 15.33545(7), b = 5.90396(3), c = 21.56949(13) Å, β = 96.2923(4)°, V = 1941.134(11) Å3, and Z = 2. Despite being labeled as “atazanavir sulfate”, the commercial reagent sample consisted of atazanavir free base. The structure consists of an array of extended-conformation molecules parallel to the ac-plane. Although the atazanavir molecule contains only four classical hydrogen bon

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5

Liantonio, Rosalba, Thomas A. Logothetis, Maria T. Messina, et al. "2,2':6',2''-Terpyridine as Monodentate Ligand: Halogen Bonding Driven Formation of Discrete 2 : 1 Aggregates with 1,2,4,5-Tetrafluoro-3,6-diiodobenzene." Collection of Czechoslovak Chemical Communications 67, no. 9 (2002): 1373–82. http://dx.doi.org/10.1135/cccc20021373.

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2,2':6',2''-Terpyridine (1) is a well-known electron donor module in metal coordination chemistry and typically works as a tridentate ligand. Here it is shown that 1 can also work as electron donor towards iodoperfluorocarbons both in solution and in the solid phase. Halogen-bonded supramolecular systems are thus obtained. Specifically, terpyridine 1 self-assembles with 1,2,4,5-tetrafluoro-3,6-diiodobenzene (2) and affords the trimeric adduct 3, which is stable and crystalline in the air at room temperature. Single crystal X-ray analysis shows how in adduct 3 both iodine atoms of one molecule

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6

Medrano-Uribe, Katy, Jorge Humbrías-Martín, and Luca Dell’Amico. "Study of tribenzo[b,d,f]azepine as donor in D–A photocatalysts." Beilstein Journal of Organic Chemistry 21 (May 14, 2025): 935–44. https://doi.org/10.3762/bjoc.21.76.

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Since the discovery of donor–acceptor (D–A) type molecules in the field of materials science, they have found great applicability in the field of photocatalysis. Most of these compounds are based on complex D–A–D structures or multi-D–A systems, such as 4CzIPN. Whereas these systems have been widely studied and applied as photocatalysts, simpler D–A structures remain less explored. Nevertheless, the simplicity of D–A structures makes them the ideal structures to further understand the structure–property relationship of D–A molecules for optimizing their photocatalytic performance by simpler mo

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7

Masárová, Petra, and Jan Moncol. "Crystal structures of [M(N3)2(phen)2] compounds, M = Mn, Co or Cu and phen = 1,10-phenanthroline." Acta Chimica Slovaca 9, no. 2 (2016): 152–57. http://dx.doi.org/10.1515/acs-2016-0026.

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Abstract Crystal structures of the title compounds, [Mn(N3)2(phen)2] (1), [Co(N3)2(phen)2] (2) and [Cu(N3)2(phen)2] · 1.5 H2O (3), have been determined at 100 K. Central atoms of the above-mentioned compounds are coordinated by four pyridine nitrogen donor atoms from two 1,10-phenanthroline molecules and two nitrogen donor atoms of terminally coordinated azide anions, which resulted in a distorted {MN6} octahedral geometry. The π-π stacking interactions, as well as weak C—H∙∙∙N hydrogen bonds, were observed in all three compounds. Moreover, complex 3 revealed also supramolecular chains of the

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8

Amulya, Satsangi, Srivastava Shobhit, Yogi Bhumika, and Kumar Gupta Sujeet. "Benzothiazole: Heterocyclic Compound A Review." Pharmaceutical and Chemical Journal 9, no. 6 (2022): 24–29. https://doi.org/10.5281/zenodo.13980830.

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We have an unlimited supply of therapeutic molecules because to heterocyclic chemistry.<sup> </sup>The biological actions of the benzothiazole ring system include anxiolytic, ant allergic, cardiovascular, anti-diabetic, anti-psychotic and antioxidant effects etc. Such as benzothiazole moieties and their derivatives, are a major class of molecules in medicinal chemistry. They also offer a wide range of coordinative properties attributed to the combination of additional donor sites including nitrogen, sulphur, and oxygen atoms, which serve as a scaffold for the synthesis of new active molecules.

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9

Robert, Emma G. L., and Jérôme Waser. "Silylium-Catalyzed Activation of Donor- Acceptor Strained Rings and Annulation with Indoles." CHIMIA 78, no. 4 (2024): 234–37. http://dx.doi.org/10.2533/chimia.2024.234.

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Leveraging the unique reactivity profile of donor-acceptor aminocyclopropanes and cyclobutanes allows the preparation of complex nitrogen-substituted molecules. While most reports focus on donor-acceptor strained rings with two geminal carbonyl groups as acceptors, mono carbonyl acceptor systems, despite their synthetic relevance, have been considerably less studied. Herein we describe catalytic annulation reactions ofaminocyclopropane and aminocyclobutane monoesters employing silylium catalysis to activate these less reactive donor-acceptor systems.

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10

Jovanović, Snežana, Jovana Bogojeski, Marijana Petković, and Živadin D. Bugarčić. "Interactions of nitrogen-donor bio-molecules with dinuclear platinum(II) complexes." Journal of Coordination Chemistry 68, no. 17-18 (2015): 3148–63. http://dx.doi.org/10.1080/00958972.2015.1048240.

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11

Seo, Dongkyun, Youngwoon Yoon, Hak Min Yeo, Kyung‐Koo Lee, BongSoo Kim, and Kyungwon Kwak. "Density Functional Theory Study of Silolodithiophene Thiophenepyrrolopyrroledione‐based Small Molecules: The Effect of Alkyl Side Chain Length in Electron Donor Materials." Bulletin of the Korean Chemical Society 36, no. 2 (2015): 513–19. http://dx.doi.org/10.1002/bkcs.10096.

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Push–pull small molecules are promising electron‐donor materials for organic solar cells. Thus, precise prediction of their electronic structures is of paramount importance to control the optical and electrical properties of the solar cells. Various types of alkyl chains are usually introduced to increase solubility and modify the morphology of the resulting molecular films. Here, using density functional theory (DFT) and time‐dependent DFT (TD‐DFT), we report the precise effect of increasing the length of the alkyl chain on the electronic structure of an electron donor molecule 6,60‐((4,4‐dia

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12

Mubeena, Shaik, Meghana N, Gayatri Annapareddy, Yi-Sheng Chen, Monima Sarma, and Ken-Tsung Wong. "Reversible Fluorescence Switching of Donor–Acceptor Type Bipyridines by Simple Protonation–Deprotonation Equilibria." Australian Journal of Chemistry 74, no. 8 (2021): 601. http://dx.doi.org/10.1071/ch21054.

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This article describes the switchable fluorescence of a series of donor–acceptor type 2,2′-bipyridines. The original bipyridine molecules have four protonation sites – two on the amino donor sites and two on the pyridine acceptor cores. These nitrogen-containing sites are selectively protonated by suitable acids and the protonation influences the electronic conjugation and structure of the chromophores. Consequently, the emission characteristics of the molecules are affected, and this behaviour is reversible, i.e. the neutral original species are regenerated by the addition of an equivalent am

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13

Turunen, L., N. K. Beyeh, F. Pan, A. Valkonen, and K. Rissanen. "Tetraiodoethynyl resorcinarene cavitands as multivalent halogen bond donors." Chem. Commun. 50, no. 100 (2014): 15920–23. http://dx.doi.org/10.1039/c4cc07771g.

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The first examples of iodoethynyl resorcinarene cavitands as rigid 3D halogen bond (XB) donor molecules are presented. These concave macrocycles form strong, R<sub>XB</sub> = 0.78–0.83, halogen bonds with dioxane oxygen, pyridine nitrogen and a bromide anion in tetraproropyl ammonium bromide resulting in deep cavity cavitand structures.

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14

Kavousi, Hossein, Abdolreza Rezaeifard, Heidar Raissi, and Maasoumeh Jafarpour. "A DFT investigation of axial N-donor ligands effects on the high valent manganese-oxo meso-tetraphenyl porphyrin." Journal of Porphyrins and Phthalocyanines 19, no. 05 (2015): 651–62. http://dx.doi.org/10.1142/s1088424615500029.

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The effect of different electronic and structural nitrogen donors (L) on the N ( ax )- Mn - O properties in the high valent manganese-oxo meso-tetraphenylporphyrin intermediate is investigated by the density functional B3LYP method with 6-31g* basis set. The geometric structures, frontier molecular orbitals, thermodynamic parameters and physical properties such as chemical potential and chemical hardness of [( TPP )( L ) MnO ]+ complexes in the gas phase as well as water solution are calculated. Our theoretical results confirm that the Mn - O distances in [( TPP )( L ) MnO ]+ species decrease

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15

Qin, Xinmao, Wanjun Yan, Dongxiang Li, Zhongzheng Zhang, and Shaobo Chen. "A First-Principles Study of Gas Molecule Adsorption on Carbon-, Nitrogen-, and Oxygen-Doped Two-Dimensional Borophene." Advances in Condensed Matter Physics 2021 (December 20, 2021): 1–10. http://dx.doi.org/10.1155/2021/3760631.

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A first-principles study was performed to investigate the adsorption properties of gas molecules (CO, CO2, NO, and NO2) on carbon- (C-), nitrogen- (N-), and oxygen-doped (O) borophene. The adsorption energies, adsorption configurations, Mulliken charge population, surface work functions, and density of states (DOS) of the most stable doped borophene/gas-molecule configurations were calculated, and the interaction mechanisms between the gas molecules and the doped borophene were further analyzed. The results indicated that most of the gas molecules exhibited strong chemisorption at the VB site

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16

MAKWANI, DIKSHA, and R. VIJAYA. "FREQUENCY-DEPENDENT HYPERPOLARIZABILITY OF BENZENE DERIVATIVES: AB-INITIO CALCULATIONS." Journal of Nonlinear Optical Physics & Materials 16, no. 03 (2007): 367–80. http://dx.doi.org/10.1142/s021886350700372x.

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Structure–property relationship and dispersion effects for disubstituted benzene molecules have been investigated. Ab-initio calculations of the first hyperpolarizabilities (β) of donor–acceptor benzene derivatives show that the magnitude of β depends upon the availability of the lone pair of electrons on the nitrogen atom to conjugate with the benzene ring. The HOMO–LUMO energy gap and β have an inverse relationship. From the dispersion studies, it is observed that the first resonance peak shifts towards lower frequencies as the donor/acceptor capacity increases.

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17

Wang, Hong, Richard J. Barton, Beverly E. Robertson, John A. Weil, and Keith C. Brown. "Crystal and molecular structure of 9-(2,4,6-trinitroanilino)-carbazole, C18H11N5O6." Canadian Journal of Chemistry 65, no. 6 (1987): 1322–26. http://dx.doi.org/10.1139/v87-221.

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The crystal structure of 9-(2,4,6-trinitroanilino)-carbazole, C18H11N5O6, has been determined by X-ray diffraction. Crystals are monoclinic, space group P21/c, a = 14.686(11), b = 24.601(12), c = 10.047(5) Å, β = 107.76(5)° at 292 K, with Z = 8. The two nitrogen atoms in the central fragment have a staggered conformation with an N—N distance of 1.381(4) Å, which is considerably shorter than N—N distances in related N-picrylhydrazine molecules. The picryl moiety has a geometry similar to that of related N-picrylhydrazine molecules. The title compound contains an [Formula: see text] intramolecul

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18

Müller, Gerhard, Jörg Brand, and Simone Elisabeth Jetter. "Donor-Acceptor Complexes between Organoamines and Phosphorus Tribromide." Zeitschrift für Naturforschung B 56, no. 11 (2001): 1163–71. http://dx.doi.org/10.1515/znb-2001-1111.

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Lewis acid-base adducts between NMe3, tmeda (N ,N ,N′ ,N′-tetramethylethylenediamine), and 1.4-dimethylpiperazine as donors and PBr3 as acceptor have been prepared and structurally characterized. NMe3 and tmeda form 1:1 adducts (Me3N)PBr3 (1) and (tmeda)PBr3 (2), respectively, while 1,4-dimethylpiperazine adds 2 molecules of PBr3 leading to [(1,4-dimethylpiperazine)( PBr3)2] (3). Adduct 2 is found in two modifications 2a and 2b with different crystal and molecular structures. (Crystal data of 1: monoclinic P21/n, a = 5.983(3), b = 10.821(2), c = 13.877(5) Å, ß = 99.70(2)°, Z = 4. 2a: monoclini

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19

Fujisawa, Kiyoshi, Yurika Minakawa, and David James Young. "Transition Metal (II) Coordination Chemistry Ligated by a New Coplanar Tridentate Ligand, 2,6-Bis(5-isopropyl-1H-pyrazol-3-yl)pyridine." Inorganics 13, no. 6 (2025): 189. https://doi.org/10.3390/inorganics13060189.

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Transition metal (II) complexes stabilized by 2,6-di(pyrazol-3-yl)pyridine as a novel coplanar tridentate nitrogen-donor ligand have been reported for their unusual structures and photoluminescent properties. In this work, the ligand 2,6-bis(5-isopropyl-1H-pyrazole-3-yl)pyridine (denoted as L) and its transition metal (II) halogenido complexes viz [ZnCl2(L)] (1), [ZnBr2(L)] (2), [CuCl2(L)] (3), and [CuCl(L)(thf)](PF6) (4) were synthesized and characterized by single crystal X-ray crystal analysis. Its structures contained N–H groups in its pyrazole rings and hydrogen bonds between these N–H do

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20

Y., D. KULKARNI, RANI ARCHNA та A. SIDDIQUI R. "Synthesis of some New α,α'-Bis(3-nitro/aminobenzoyl)tellurium Dichlorides : A Search for Biologically Active Organotellurium Compounds". Journal of Indian Chemical Society Vol. 69, Jul 1992 (1992): 353–55. https://doi.org/10.5281/zenodo.6003643.

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Department of Chemistry, Lucknow University, Lucknow-226 007 I. T. R. C., Lucknow-226 007 <em>Manuscript received 30 December 1991, revised 6 May 1992, accepted 15 May 1992</em> Novel α ,α'-bis(3-nitro/amino)benzoyltellurium dichlorides, their adducts with nitrogen donor molecules have been synthesised The effect of these compounds on the levels of enzyme (Acetylcholine hydrolase) activity was studied against albino mice.

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21

Bukhari, Syed Nasir Abbas, Mervat Abdelaziz Elsherif, Kashaf Junaid, et al. "Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis." Pharmaceuticals 15, no. 7 (2022): 834. http://dx.doi.org/10.3390/ph15070834.

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The 5-hydroxytryptamine receptor 6 (5-HT6) has gained attention as a target for developing therapeutics for Alzheimer’s disease, schizophrenia, cognitive dysfunctions, anxiety, and depression, to list a few. In the present analysis, a larger and diverse dataset of 1278 molecules covering a broad chemical and activity space was used to identify visual and concealed structural features associated with binding affinity for 5-HT6. For this, quantitative structure–activity relationships (QSAR) and molecular docking analyses were executed. This led to the development of a statistically robust QSAR m

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22

KONE, Mamadou Guy-Richard, Lamoussa OUATTARA, Kouakou Nobel N’GUESSAN, Georges Stéphane DEMBELE, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Theoretical Study of the Stability and Chemical Reactivity of a Series of Dihydropyrazoles with Antiproliferative Activities." Chemical Science International Journal 33, no. 6 (2024): 102–13. http://dx.doi.org/10.9734/csji/2024/v33i6929.

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In recent years, the number of cancer cases are increasing particularly that of prostate. In this work, we were interested in anticipating dihydropyrazole-cancer cell interactions and their anti-prostatic activity by studying the chemical reactivity and stability of a series of six dihydropyrazole compounds. This study was carried out on six molecules from a series of antiproliferative dihydropyrazoles (DP) substituted by halogens and cyclic molecules, using density functional theory at the B3LYP/6-31+G (d,p) level. Obtained at 298 K thermodynamic formation parameters confirm the formation and

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23

Huber, Gerald, Alexander Jockisch, and Hubert Schmidbaur. "Pentacoordinated Nitrogen Atoms in the Structure of Hexalithium Bis[methylsilyl-tris(methylimide)] Hexakis(tetrahydrofuran)." Zeitschrift für Naturforschung B 54, no. 1 (1999): 8–12. http://dx.doi.org/10.1515/znb-1999-0104.

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Lithiation of tris(methylamino)methylsilane using an excess of n -butyllithium affords the corresponding trifunctional lithium amide in high yield. The compound crystallizes from tetrahydrofuran as a dimer with six donor molecules: {[MeSi(NMeLi)3]2(thf)6}. The cluster is a cage structure grouped around a crystallographic center of inversion. The silicon and lithium atoms are tetrahedrally tetracoordinated, but the nitrogen atoms are pentacoordinated and have a square pyramidal environment of one carbon, one silicon, and three lithium atoms. Parallels can be drawn to other species with polymeta

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24

Supuran, Claudiu T. "Complexes With Biologically Active Ligands. Part 2. Preparation of Copper(II) Complexes of Positively-Charged Derivatives of Aminoglutethimide." Metal-Based Drugs 3, no. 2 (1996): 57–62. http://dx.doi.org/10.1155/mbd.1996.57.

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Cu(II) complexes of 1-[4-(3-ethyl-piperidine-2,6-dione)-3-yl]-phenyl-2,4,6-trisubstituted pyridinium perchlorates, containing alkyl, aryl and combinations of these two types of moieties in their molecule were synthesized and characterized by elemental analysis, spectroscopy, magnetic, thermogravimetric and conductimetric measurements. In these complexes, Cu(II) ions are in octahedral geometry with four water molecules occupying the equatorial coordination sites and the two organic ligands in deprotonated state the remaining axial ones. The donor atom of these ligands is constituted by the ioni

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25

Vynohradov, Oleksandr S., Vadim A. Pavlenko, Inna S. Safyanova, Kateryna Znovjyak, Sergiu Shova та Safarmamad M. Safarmamadov. "Crystal structure of dichlorido-1κCl,2κCl-(μ2-3,5-dimethyl-1H-pyrazolato-1κN 2:2κN 1)(3,5-dimethyl-1H-pyrazole-2κN 2){μ-2-[(2-hydroxyethyl)amino-1κ2 N,O]ethanolato-1:2κ2 O:O}dicopper(II)". Acta Crystallographica Section E Crystallographic Communications 76, № 9 (2020): 1503–7. http://dx.doi.org/10.1107/s2056989020011184.

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The title compound, [Cu2(C5H7N2)(C4H10NO2)Cl2(C5H8N2)], is a pyrazolate aminoalcohol complex which contains two dimethylpyrazole molecules in monodentate and bidentate-bridged coordination modes and a monodeprotonated diethanolamine molecule. Both copper atoms are involved in the formation of non-planar five-membered chelate rings. One Cu atom is in a distorted tetrahedral environment formed by the pyridine nitrogen atom of the protonated dimethylpyrazole molecule, the N atom of the deprotonated bridged dimethylpyrazole, the Cl atom and the bridged O atom of the monodeprotonated diethanolamine

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Sekatskii, S. K., K. Dukenbayev, M. Mensi, et al. "Single molecule fluorescence resonance energy transfer scanning near-field optical microscopy: potentials and challenges." Faraday Discussions 184 (2015): 51–69. http://dx.doi.org/10.1039/c5fd00097a.

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A few years ago, single molecule Fluorescence Resonance Energy Transfer Scanning Near-Field Optical Microscope (FRET SNOM) images were demonstrated using CdSe semiconductor nanocrystal–dye molecules as donor–acceptor pairs. Corresponding experiments reveal the necessity to exploit much more photostable fluorescent centers for such an imaging technique to become a practically used tool. Here we report the results of our experiments attempting to use nitrogen vacancy (NV) color centers in nanodiamond (ND) crystals, which are claimed to be extremely photostable, for FRET SNOM. All attempts were u

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Yu, Jie, Shufang Chang, Xiaoxiang Xu, Xiaoming He, and Chi Zhang. "Photocatalytic Hydrogen Evolution Based on Nitrogen-Containing Donor–Acceptor (D–A) Organic Conjugated Small Molecules." ACS Sustainable Chemistry & Engineering 8, no. 37 (2020): 14253–61. http://dx.doi.org/10.1021/acssuschemeng.0c05964.

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Gasanov, H. I., A. N. Azizova, N. M. Kuliyeva та Sh G. Gasimov. "COMPLEX COMPOUNDS OF PALLADIUM (II) WITH γ – GLUTAMIC ACID AMIDE". Chemical Problems 22, № 3 (2024): 342–49. http://dx.doi.org/10.32737/2221-8688-2024-3-342-349.

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This study examined the formation of palladium (II) complex compounds with γ-glutamic acid amide in aqueous solutions and calculated the complex stability constants, also known as formation constants. After the complexes were separated from one another, each compound's structure and characteristics were studied individually. Based on data from NMR, IR, and UV spectroscopy it was established, that two ligand molecules coordinate in a monodentate manner along the donor nitrogen atoms of the amino group and in a bidentate manner along the nitrogen atoms of the amino group and oxygen. A planar squ

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Volkova, Tatiana G., Konstantin A. Chicherin, and Irina O. Talanova. "Investigation of the nature of hydrogen bonds in 3,5-dimethylpyrazole." Butlerov Communications 61, no. 1 (2020): 9–13. http://dx.doi.org/10.37952/roi-jbc-01/20-61-1-9.

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Compounds containing a pyrazole fragment in their structure are part of many medicines and have a wide range of bioactivity (for example, antimicrobial, anti-tuberculosis, etc.), and are also successfully used for the development of various synthetic anti-tumor agents. Interest in them is also caused by the presence of hydrogen bonds, which are the main motive for self-organization of molecules. A theoretical study of the nature of hydrogen bonds in various hydrogen-bound motifs in 3,5-dimethylpyrazole was performed using the DFT/B3LYP/6-31G(d,p) method. The results obtained indicate the possi

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Khamitov, E. M., I. G. Konkina, E. M. Tsyrlina, A. N. Lobov, and S. P. Ivanov. "Effect of the silicon atom on the electron density distribution in the organosilicon 1,2-hydroxyamines molecules." Журнал общей химии 93, no. 11 (2023): 1699–710. http://dx.doi.org/10.31857/s0044460x23110070.

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In the framework of the theory of MO LCAO by the TPSS / cc-pVTZ, Hirshfield and NBO analysis methods in the molecules of 4-(dimethylamino)-1,1-diethylsilacyclopentan-3-ol and 2-(dimethylamino)- 5-trimethylsilylcyclohexan-1-ol the nature of the influence of the silicon atom on remotely located nitrogen and oxygen atoms has been studied. More pronounced in 4-(dimethylamino)-1,1-diethylsilacyclopentan-3-ol molecule, this effect is determined by the geometric parameters (endocyclic arrangement of the silicon atom), which favor the formation of MOs with a large Si contribution. According to NBO ana

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Garbacia, Stefania, Caroline Hillairet, Rachid Touzani, and Olivier Lavastre. "New Nitrogen-Rich Tripodal Molecules Based on Bis(pyrazol-1-ylmethyl)amines with Substituents Modulating Steric Hindrances and Electron Density of Donor Sites." Collection of Czechoslovak Chemical Communications 70, no. 1 (2005): 34–40. http://dx.doi.org/10.1135/cccc20050034.

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Eight new substituted bis(pyrazol-1-ylmethyl)amines have been prepared in one step condensation of 1-(hydroxymethyl)-3,5-disubstituted pyrazoles with a series of primary amines. The effect of substituents of divers bulkiness and electron donor/acceptor power that have been introduced to these tridentate molecules is visualised by 1H NMR spectroscopy.

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Avila, Edward E., Asiloé J. Mora, Gerzon E. Delgado, Ricardo R. Contreras, Andrew N. Fitch, and Michela Brunelli. "Molecular and crystalline structure of cycloheptanespiro-3′(4′H)-6′,7′,8′,9′-tetrahydrocyclohexa[b][1,4]thiazole-2′(5′H)-thione from powder synchrotron X-ray diffraction data." Acta Crystallographica Section B Structural Science 64, no. 2 (2008): 217–22. http://dx.doi.org/10.1107/s0108768108000190.

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A series of bidentate nitrogen–sulfur pro-ligands has been designed and synthesized with the purpose of introducing a structural modification that favours the tetrahedral site distortions of metalloprotein systems with metallic centers surrounded by ligands containing two N atoms and two S atoms as donor groups. Some of these new pro-ligands were obtained only as powders. Here we present the molecular and crystalline structure of cycloheptanespiro-3′(4′H)-6′,7′,8′,9′-tetrahydrocyclohexa[b][1,4]thiazole-2′(5′H)-thione (I) solved and refined from powder synchrotron X-ray diffraction data. Two in

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Antoniou, Chrystalla, Rafaella Xenofontos, Giannis Chatzimichail, Anastasis Christou, Khosrow Kashfi, and Vasileios Fotopoulos. "Exploring the Potential of Nitric Oxide and Hydrogen Sulfide (NOSH)-Releasing Synthetic Compounds as Novel Priming Agents against Drought Stress in Medicago sativa Plants." Biomolecules 10, no. 1 (2020): 120. http://dx.doi.org/10.3390/biom10010120.

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Land plants are continuously exposed to multiple abiotic stress factors like drought, heat, and salinity. Nitric oxide (NO) and hydrogen sulfide (H2S) are two well-examined signaling molecules that act as priming agents, regulating the response of plants to stressful conditions. Several chemical donors exist that provide plants with NO and H2S separately. NOSH is a remarkable novel donor as it can donate NO and H2S simultaneously to plants, while NOSH-aspirin additionally provides the pharmaceutical molecule acetylsalicylic acid. The current study aimed to investigate the potential synergistic

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Arena, A., S. Lo Schiavo, A. M. Mezzasalma, S. Patané, P. Piraino, and G. Saitta. "Electron spectroscopy on the charge transfer complex [(7-amino-2,4 dimethyl-1,8 naphthyridine) (TCNQ)] (TCNQ = 7,7',8,8'-tetracyanoquinodimethane)." Journal of Materials Research 9, no. 10 (1994): 2706–11. http://dx.doi.org/10.1557/jmr.1994.2706.

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Reflection electron energy loss spectroscopy (REELS) and optical reflectivity measurements have been used to characterize in the valence energy region the dielectric behavior of 7-amino-2,4 dimethyl-1,8 naphthyridine and of the charge transfer complex formed by this compound and the 7,7',8,8'-tetracyanoquinodimethane (TCNQ). The effects of the charge transfer interaction on the core energy levels have been investigated by comparing the line shape of the carbon and nitrogen Is core photoelectron peaks of the electron-donor and electron-acceptor molecules and of the charge transfer complex forme

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35

Molčanov, Krešimir, Biserka Kojić-Prodić, and Nenad Raos. "Analysis of the less common hydrogen bonds involving ester oxygen sp 3 atoms as acceptors in the crystal structures of small organic molecules." Acta Crystallographica Section B Structural Science 60, no. 4 (2004): 424–32. http://dx.doi.org/10.1107/s0108768104014442.

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An analysis of hydrogen bonds involving ester Osp 3 atoms as acceptors has been performed based on the data extracted from the Cambridge Structural Database [Allen (2002). Acta Cryst. B58, 380–388; version 5.25, November 2003], using the ConQuest package to evaluate the stereochemical and electronic properties of the acceptors. Evidence for the existence of this particular type of hydrogen bond and its structural function in crystal packing is presented. Using a cut-off limit on residual indices of R < 0.05 (for the structures with hydrogen bonds involving an oxygen as part of the donor gro

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Vatsadze, S., M. Al-Anber, W. R. Thiel, H. Lang та R. Holze. "Electrochemical studies and semiempirical calculations on π-conjugated dienones and heterocyclic nitrogen containing donor ligand molecules". Journal of Solid State Electrochemistry 9, № 11 (2005): 764–77. http://dx.doi.org/10.1007/s10008-005-0676-4.

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Tsantis, Sokratis T., Zoi G. Lada, Sotiris G. Skiadas, et al. "Understanding the Selective Extraction of the Uranyl Ion from Seawater with Amidoxime-Functionalized Materials: Uranyl Complexes of Pyrimidine-2-amidoxime." Inorganics 12, no. 3 (2024): 82. http://dx.doi.org/10.3390/inorganics12030082.

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The study of small synthetic models for the highly selective removal of uranyl ions from seawater with amidoxime-containing materials is a valuable means to enhance their recovery capacity, leading to better extractants. An important issue in such efforts is to design bifunctional ligands and study their reactions with trans-{UO2}2+ in order to model the reactivity of polymeric sorbents possessing both amidoximate and another adjacent donor site on the side chains of the polymers. In this work, we present our results concerning the reactions of uranyl and pyrimidine-2-amidoxime, a ligand posse

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Rosa, Iara, Carlos Pinheiro, and Antonio Doriguetto. "Study of a 2D coordination polymer of Zn(II) with 5-aminoisophtalic as ligand." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1258. http://dx.doi.org/10.1107/s2053273314087415.

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The design, synthesis and characterization of infinite one-, two- and three dimensional coordination polymers have attracted increasing attention in chemistry and material science research due to their potential applications as drug deliver, magnetic and optical sensors [1]. In particular, a series metal-organic frameworks MOFs - (a coordination polymer subclass) with different topological nets such as honey-comb, brick wall, ladder, herringbone, diamondoid and rectangular grids have been comprehensively discussed by Yaghi, Kitagawa and their co-workers [2] and it was observed that the type of

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Wicholas, Mark, Brandon L. Dietrich, Oren P. Anderson та Agnete la Cour. "Tetrakis[μ-1,3-bis(4-methyl-2-pyridylimino)isoindolinato]trimercury(II) dinitrate methanol tetrasolvate". Acta Crystallographica Section E Structure Reports Online 62, № 7 (2006): m1689—m1690. http://dx.doi.org/10.1107/s1600536806023944.

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The title compound, [Hg3(C20H16N5)4](NO3)2·4CH3OH, consists of a trinuclear HgII dipositive cation, [Hg3(4′-MeL)4]2+, two nitrate anions and four occluded methanol molecules. The Hg atoms of the cation lie on a crystallographic twofold axis and are tetrahedrally coordinated by nitrogen-donor atoms of the bridging 1,3-bis(4-methyl-2-pyridylimino)isoindoline ligands. The central Hg atom is coordinated by four pyridine N atoms, one from each of the 4′-MeL − ligands, while the two outer Hg atoms are each coordinated by two pyridine and two pyrrole N atoms.

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Bhowmik, K. R. Nath. "Synthesis and Physico-Chemical Studies of Mixed-Ligand Fluoro Complexes of Some Transition Metals: A Review." Asian Journal of Chemistry 36, no. 6 (2024): 1207–16. http://dx.doi.org/10.14233/ajchem.2024.31378.

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The chemistry of mixed ligand fluoro complexes of transition metals is an intriguing subject that has not yet been thoroughly investigated. Over the past three to four decades, there have been numerous reports of such complexes along with their synthesis, characterization, physico-chemical properties and in some cases crystallographic studies. This review summarizes the progress of some first row transition metal complexes consisting of fluoro as primary ligand and carboxylic, hydroxyl carboxylic, amino acids and nitrogen donor molecules such as pyridine, ethylene diamine, imidazole, 2,2'-bypy

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Kubicki, Maciej, Teresa Borowiak, Krystyna Gawrońska, and Jacek Gawroński. "Formation and Structure of Cinchona Alkaloid (Bis-2,3-naphthalenediyl)orthoborate Salts." Zeitschrift für Naturforschung B 55, no. 11 (2000): 1083–88. http://dx.doi.org/10.1515/znb-2000-1115.

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A series of (bis-2,3-naphthalenediyl)orthoborate salts of Cinchona alkaloids has been synthesized and characterized. The interactions between ions in the salts have been studied by means of circular dichroism spectroscopy and X-ray crystal structure determination. The CD spectra of the dihydroquinidine salt show that in non-polar solvents it exists as a tightly held ion pair. The crystal structure of the cinchonidine salt proves the existence of ions in the solid state. The protonation takes place at the quinuclidine nitrogen atom. The hydrogen bonds connect cation and anion into one recogniza

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Döring, Cindy, Julian F. D. Lueck, and Peter G. Jones. "Structures of the adducts urea:pyrazine (1:1), thiourea:pyrazine (2:1) and thiourea:piperazine (2:1)." Zeitschrift für Naturforschung B 72, no. 6 (2017): 441–45. http://dx.doi.org/10.1515/znb-2017-0045.

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AbstractThe adducts urea:pyrazine (1:1) (1), thiourea:pyrazine (2:1) (2), and thiourea:piperazine (2:1) (3) were prepared and their structures determined. Adduct 1 forms a layer structure, in which urea chains of graph set C(4)[${\rm{R}}_{\rm{2}}^{\rm{1}}$(6)] run parallel to the b axis and are crosslinked by N–H···N hydrogen bonding to the pyrazine residues. Adduct 2 is a variant of the well-known ${\rm{R}}_{\rm{2}}^{\rm{2}}$(8) ribbon substructure for urea/thiourea adducts, with the pyrazine molecules attached to the remaining thiourea NH groups via bifurcated hydrogen bonds (N–H···)2S; the

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43

Ji, Yan-Lin, and Quan-Song Li. "Boron-containing thermally activated delayed blue fluorescence materials via donor tuning: A theoretical study." Chinese Journal of Chemical Physics 35, no. 3 (2022): 499–508. http://dx.doi.org/10.1063/1674-0068/cjcp2203039.

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Based on the boron-containing thermally activated delayed fluorescence (TADF) compound p-AC (AC: acridine) 5,9-dioxa-13b-boranaphtho [3,2,1-de] anthracene (a), a series of new TADF molecules b1−b4 were designed via adding two nitrogen atoms at the AC donor part. Density functional theory and time-dependent density functional theory calculations were performed on the frontier orbital energy levels, emission spectra, singlet-triplet states energy gaps (Δ EST), reverse intersystem crossing (RISC) rate constant ( kRISC) for compounds a and b1−b4. Our calculation results show that the maximum emiss

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Harrison, Philip G., and Thakor Kikabhai. "Thermogravimetric analysis of zinc and lead bis(O,O′-dialkyldithiophosphates) and their complexes with nitrogen donor molecules." Wear 116, no. 1 (1987): 25–31. http://dx.doi.org/10.1016/0043-1648(87)90264-x.

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Singh, Priyanka, Rohit Kumar Varshnaya, Raghunath Dey, and Prabal Banerjee. "Donor–Acceptor Cyclopropanes as an Expedient Building Block Towards the Construction of Nitrogen‐Containing Molecules: An Update." Advanced Synthesis & Catalysis 362, no. 7 (2020): 1447–84. http://dx.doi.org/10.1002/adsc.201901332.

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Maurel, Vaughan, Nicola Dare, Susan Bourne, and Mino Caira. "Non-covalent interactions of Acipimox in Multi-component Crystals." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1014. http://dx.doi.org/10.1107/s2053273314089852.

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The hypolipidemic agent acipimox has various potential hydrogen bonding donor and acceptor sites. A series of multi-component crystals can be formed owing to these moieties. Acipimox forms such structures with benzamide, isonicotinamide and urea. Each of these systems has a unique hydrogen bonding arrangement leading to changes in the physicochemical properties of acipimox. X-ray analysis of a hydrated co-crystal, acipimox·benzamide·0.5H2O (space group C2/c) revealed layers of dimeric acipimox-benzamide units, the layers being linked by hydrogen bonding from a bridging water molecule. A salt w

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Gatina, Rose F., Olga V. Klimovich, and Yury M. Mikhailov. "Physico-chemical study of complexing processes in AlCl3-L-H2O system where L – DPA, centralite, DNT, DBP." Butlerov Communications 64, no. 10 (2020): 40–54. http://dx.doi.org/10.37952/roi-jbc-01/20-64-10-40.

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This work presents a method of powder components’ interaction, containing a trivalent nitrogen and other atoms with an undivided electron pair (UEP) with the aqueous solutions of complexing extragents. In the role of the latter, an aqueous solution of aluminium chloride was studied. Diphenylamine (DPA), centralite 1 (or diethyldiphenylurea), dinitrotoluene (DNT) and dibutylphthalate (DBP) were considered as organic components. A donor-acceptor mechanism of the reagents’ interaction is proposed, in which a section of a molecule of an organic component of powder, containing an element atom with

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Soleimani, Esmaiel, Sayed Taheri, and Mohsen Sargolzaei. "Zinc, copper and nickel complexes of a macrocycle synthesized from pyridinedicarboxylic acid: A spectroscopic, thermal and theoretical study." Journal of the Serbian Chemical Society 82, no. 6 (2017): 665–80. http://dx.doi.org/10.2298/jsc161206039s.

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The metal(II) ion complexes of a pentadentate macrocycle 1, namely 3,12-dioxa-6,9,18-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione are synthesized. This macrocycle is prepared from the reaction of dipotassium salt of 2,6-pyridinedicarboxylic acid with ethylenediamine and 1,2-dibromoethane. The reaction of 1 (L) in methanol with MCl2.xH2O gave complexes with the general formula [M(L)Cl2] (where M= Ni(II) 2, Cu(II) 3 and Zn(II) 4, respectively). The analysis of IR, 1H- and 13C-NMR spectral data of all complexes propose that 1 is bonded to metal(II) ions through a nitrogen atom of p

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Andotra, Savit, Nidhi Kalgotra, and Sushil K. Pandey. "Syntheses, Characterization, Thermal, and Antimicrobial Studies of Lanthanum(III) Tolyl/Benzyldithiocarbonates." Bioinorganic Chemistry and Applications 2014 (2014): 1–12. http://dx.doi.org/10.1155/2014/780631.

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Lanthanum(III) tris(O-tolyl/benzyldithiocarbonates), [La(ROCS2)] (R =o-,m-,p-CH3C6H4and C6H5CH2), were isolated as yellow solid by the reaction of LaCl3·7H2O with sodium salt of tolyl/benzyldithiocarbonates, ROCS2Na (R =o-,m-,p-CH3C6H4and C6H5CH2), in methanol under anhydrous conditions in 1 : 3 molar ratio. These complexes have formed adducts with nitrogen and phosphorus donor molecules by straightforward reaction of these complexes with donor ligands, which have the composition of the type [La(ROCS2)3·nL] (where n = 2, L = NC5H5or P(C6H5)3and n = 1, L = N2C12H8or N2C10H8). Elemental analyses

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K., M. IBRAHIM, S. SOLIMAN M., A. EL-BINDARY A., and M. MOSTAFA M. "New Dioxouranium(VI) Complexes of Substituted Aliphatic Thiosemicarbazides containing ONS Donor Sites." Journal of Indian Chemical Society Vol. 69, Nov 1992 (1992): 723–25. https://doi.org/10.5281/zenodo.6041949.

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Chemistry Department, Faculty of Science, Mansoura University, Egypt <em>Manuscript received 1.9 October 1990, revised 6 April 1992, accepted 6 August 1992</em> Several new dioxouranium(VI) complexes of substituted alipatic thiosemicarbazides derived from acetoyl, propionyl. butroyl, isobutroyl valeroyl and isovaleroyl hydrazines and phenyl isothiocyanate, have been synthesised of the general formula [UO<sub>2</sub>(HL)<sub>2</sub>], where H<sub>2</sub>L = tridentate monoanionic thiosemicarbazide. The substituted aliphatic thiosemicarbazides behave in a similar way to tridentate ligands via th

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