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Journal articles on the topic 'Aromaticity (Chemistry) Charge transfer. Ring formation (Chemistry)'

Author: Grafiati

Published: 4 June 2021

Last updated: 9 February 2022

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1

Mlakić, Milena, Anita Šalić, Matea Bačić, et al. "Photocatalytic Oxygenation of Heterostilbenes—Batch versus Microflow Reactor." Catalysts 11, no. 3 (2021): 395. http://dx.doi.org/10.3390/catal11030395.

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On the basis of earlier results with furan and thiophene derivatives of benzobicyclo[3.2.1]octadiene, photocatalytic oxygenation of novel furo- and thieno heterostilbenes with water-soluble manganese(III) porphyrins offered suitable possibilities to study their reactivities and reaction pathways depending on the heteroatom and the catalyst charge. The experiments were carried out in two reactors types (batch and microflow) to investigate the geometric effects. NMR spectroscopy, GC, and UPLC/MS analyses were applied for identification and quantification of the products. As our results indicated

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2

Pocheć, Michał, Karol Kułacz, Jarosław J. Panek, and Aneta Jezierska. "How Substitution Combines with Non-Covalent Interactions to Modulate 1,4-Naphthoquinone and Its Derivatives Molecular Features—Multifactor Studies." International Journal of Molecular Sciences 22, no. 19 (2021): 10357. http://dx.doi.org/10.3390/ijms221910357.

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Substitution is well-known to modulate the physico-chemical properties of molecules. In this study, a combined, multifactor approach was employed to determine a plethora of substitution patterns using –Br and –O-H in 1,4-naphthoquinone and its derivatives. On the basis of classical Density Functional Theory (DFT), 25 models divided into three groups were developed. The first group contains 1,4-naphthoquinone and its derivatives substituted only by –Br. The second group consists of compounds substituted by –Br and one –O-H group. As a result of the substitution, an intramolecular hydrogen bond

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3

RASEKH, MAHTAB FATHI. "THEORETICAL INVESTIGATION ON THE STRUCTURE AND PROPERTIES OF ALUMAZINE⋯M COMPLEXES (M = Li+, Na+, K+, Be2+, Mg2+, AND Ca2+)." Journal of Theoretical and Computational Chemistry 12, no. 05 (2013): 1350033. http://dx.doi.org/10.1142/s0219633613500338.

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The nature of alumazine⋯M ( M = Li+ , Na+ , K+ , Be2+ , Mg2+ , AND Ca2+ ) interactions was studied by ab initio calculations. The interaction energies were calculated at MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) level. The calculations suggest that the size and charge of cation are two important factors that affect the interaction energy, charge transfer values and the variation in aromaticity of alumazine ring upon complexation. The theory of atoms in molecules (AIM) and natural bond orbital (NBO) analyses of complexes indicate that the variation of densities and the extent of charge shifts upon

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4

Bouwens, Tessel, Simon Mathew, and Joost N. H. Reek. "p-Type dye-sensitized solar cells based on pseudorotaxane mediated charge-transfer." Faraday Discussions 215 (2019): 393–406. http://dx.doi.org/10.1039/c8fd00169c.

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5

Hu, Jian-yong, Ryuji Ueno, Minoru Miyazaki, and Takehiko Yamato. "Medium-sized Cyclophanes. Part 76.1 Synthesis of syn-9-methoxy (1,4)naphthaleno[3.3]metacyclophanes and their charge-transfer Complexes with Tetracyanoethylene in CH2Cl2." Journal of Chemical Research 2007, no. 7 (2007): 404–6. http://dx.doi.org/10.3184/030823407x228768.

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The charge-transfer band of syn-9-methoxy(1,4)naphthaleno[3.3]metacyclophanes with tetracyanoethylene in CH2Cl2 are observed in the range of 604–606 nm, which is arising from the exclusive formation on the naphthalene ring due to the expanded π-electron density as well as the steric hindrance of the inner methoxy group at 9-position.

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6

Neubauer, Antje, Sukumaran Murali, and Wolfgang Rettig. "Charge transfer control by substituents: Donor pyrroles and fluoro-anilines." International Journal of Photoenergy 7, no. 3 (2005): 121–24. http://dx.doi.org/10.1155/s1110662x05000188.

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Derivatives of N-phenyl pyrrole with a para-donor substituent on the acceptor benzene ring are compared. It is shown that by a suitable increase of the donor strength of the pyrrolo group, CT fluorescence can be achieved even for donor-donor substituted benzenes. On the other hand, introducing fluoro substituents into the acceptor moiety strongly enhances the CT formation tendency, and several new compounds with CT fluorescence even in alkane solvents are presented.

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7

Hamzehloueian, Mahshid, Saeid Yeganegi, Yaghoub Sarrafi, Kamal Alimohammadi, and Marzieh Sadatshahabi. "A theoretical investigation on the regioselectivity of the intramolecular hetero Diels-Alder and 1,3-dipolar cycloaddition of 2-vinyloxybenzaldehyde derivatives." Journal of the Serbian Chemical Society 79, no. 8 (2014): 911–24. http://dx.doi.org/10.2298/jsc140121012h.

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The present study reports a systematic computational analysis of the two possible pathways, fused and bridged, for an intramolecular hetero Diels-Alder (IMHDA) and an intramolecular 1,3-dipolar cycloaddition (IMDCA) of 2-vinyloxybenzaldehyde derivatives. The potential energy surface analysis for both reactions is in agreement with experimental observations. The activation energies associated with the two regioisomeric channels in IMHDA reaction show that the bridged product is favored, although in IMDCA, the most stable TS results the fused product. The global electronic properties of fragment

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8

Brownridge, Scott, Jack Passmore, and Xiaoping Sun. "The electrophilic substitution reaction of the dithionitronium cation [SNS]+ with benzene." Canadian Journal of Chemistry 76, no. 8 (1998): 1220–31. http://dx.doi.org/10.1139/v98-148.

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The compound [SNS]+([SNS][AsF6]) reacts with benzene in liquid sulfur dioxide to give orange-, blue-, and then purple-colored solutions. The assignment of the orange color to a molecule-ion charge-transfer complex [C6H6·SNS]+ is supported by the linear dependence of the ionization potential of the arenes (C6H6, C6HMe5, C6H5But, C6HMe5) and the energy of the charge-transfer absorption of freshly prepared arene-[SNS][AsF6] mixtures in liquid SO2 solution. Variable-temperature multinuclear NMR studies of the reactions of [SNS][AsF6] and [SNS][Sb2F11] with benzene are consistent with the blue colo

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9

Gupta, Neha, Samya Naqvi, Nikita Vasistha, Mahesh Kumar, and Rachana Kumar. "Comparative Charge Transfer Studies of Porphyrin-Fullerene Dyads: Substituents Effect." Journal of Nanoscience and Nanotechnology 20, no. 6 (2020): 3437–47. http://dx.doi.org/10.1166/jnn.2020.17422.

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The present study deals with the study of charge transfer and photophysical properties of synthesized non-metallated fullerene-porphyrin dyad-III (H2P3-C60) via Prato reaction. The porphyrin has been substituted with electron donating groups (3,5-di-tert-butylbenzene) at meso positions facilitating the effective charge transfer for the formation of long lived charge-separated states in dyad molecule. The photophysical and thermal activated conducting properties of dyad was comprehensively studied to establish the effect of substituents and also by comparing with our reported dyad II having onl

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10

Zhao, B., and M. H. Back. "The photochemistry of the rhodizonate dianion in aqueous solution." Canadian Journal of Chemistry 69, no. 3 (1991): 528–32. http://dx.doi.org/10.1139/v91-079.

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The thermal and photochemical reactions of rhodizonate dianion have been studied in aqueous solution in the presence of various oxidizing agents. Both reactions are initiated by electron transfer to an acceptor which is a sufficiently strong oxidizing agent. With hydrogen peroxide and ferricyanide a square root dependence of the rate on the concentration of additive was observed whereas with tetracyanoethylene the rate was first order with respect to additive. This difference in behaviour is explained on the basis of the rate of separation of ions from the initial charge transfer complex. In m

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11

NAVID, ALI, EDUARD M. TYAPOCHKIN, CHARLES J. ARCHER, and EVGUENII I. KOZLIAK. "UV-vis and Binding Studies of Cobalt Tetrasulfophthalocyanine–Thiolate Complexes as Intermediates of the Merox Process." Journal of Porphyrins and Phthalocyanines 03, no. 07 (1999): 654–66. http://dx.doi.org/10.1002/(sici)1099-1409(199908/10)3:6/7<654::aid-jpp189>3.0.co;2-l.

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Intermediates of the cobalt tetrasulfophthalocyanine ( CoTSPc )-catalyzed thiol autoxidation were studied by UV-vis spectroscopy. All thiolates react with CoTSPc resulting in the formation of 1:1 complexes. Three major factors control both the stability and aggregation of the complexes: thiolate basicity, metal-to-ligand charge transfer (MLCT) and π stacking. Basic thiolates partially reduce C oII TSPc , whereas CoTSPc complexes with low-basicity aliphatic thiolates ( p K a < 4) do not exhibit Co (II) reduction, based on the absence of the characteristic Co (I) charge transfer band at 450 n

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12

Cheng, Peiming, Lixuan Cai, Danni Yan, Lipeng Zhou, and Qingfu Sun. "Molecular Cage Promoted Aerobic Oxidation or Photo-Induced Rearrangement of Spiroepoxy Naphthalenone." Catalysts 11, no. 4 (2021): 484. http://dx.doi.org/10.3390/catal11040484.

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Herein, we report a Pd4L2-type molecular cage (1) and catalyzed reactions of spiroepoxy naphthalenone (2) in water, where selective formation of 2-(hydroxymethyl)naphthalene-1,4-dione (3) via aerobic oxidation, or 1-hydroxy-2-naphthaldehyde (4) via photo-induced rearrangement under N2 have been accomplished. Encapsulation of four molecules of guest 2 within cage 1, i.e., (2)4⊂1, has been confirmed by NMR, and a final host-guest complex of 3⊂1 has also been determined by single crystal X-Ray diffraction study. While the photo-induced ring-opening isomerization from 2 to 4 are known, appearance

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13

MOLLANIA, FARIBA, and HEIDAR RAISSI. "MOLECULAR STRUCTURE, VIBRATIONAL ASSIGNMENTS, CONFORMATIONAL STABILITY, GROUND AND EXCITED STATE HYDROGEN-BONDING ANALYSIS OF 2-NITROSO VINYL AMINE." Journal of Theoretical and Computational Chemistry 12, no. 07 (2013): 1350072. http://dx.doi.org/10.1142/s0219633613500727.

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In the present work, a detailed conformational study is performed using several computational methods, including density functional theory (DFT) (B3LYP), MP2 and G2MP2 on 2-Nitroso vinyl amine (NVA) in order to determine the stability order of conformers and the various possibilities of intramolecular hydrogen bonding (HB) formation. Four conformers exhibit HB . This feature, although not being the dominant factor in energetic terms, appears to be of foremost importance to define the geometry of the molecule. According to our theoretical results, oximimine conformers are more stable than the c

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14

Shi, Yinfeng, and Seema Agarwal. "Thermally stable optically transparent copolymers of 2-methylene-1,3-dioxepane and N-phenyl maleimide with degradable ester linkages." e-Polymers 15, no. 4 (2015): 217–26. http://dx.doi.org/10.1515/epoly-2015-0096.

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AbstractThe copolymers of 2-methylene-1,3-dioxepane (MDO) and N-phenyl maleimide (NPM) prepared by radical polymerization with high thermal stability, glass transition temperature and optical transparency are presented. The polymers made under specific reaction conditions, i.e., 120°C and high amounts of MDO, had degradable ester units, which were formed via radical ring-opening polymerization of MDO. The formation of charge-transfer complex between MDO and NPM also led to the formation of high-molar-mass copolymers by simple mixing and heating of monomers without the use of any initiator. Str

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15

Rzaev, Zakir M. O., Güneri Akovali, E. Yu Kuliyeva, and N. Yu Lezgiev. "Complex-radical copolymerization of vinylcyclohexyl ketones with maleic anhydride and N-p-tolylmaleimide." Eurasian Chemico-Technological Journal 1, no. 1 (2016): 17. http://dx.doi.org/10.18321/ectj343.

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<p>Some features of the formation and photochemical reactions of cyclohexylketone containing macromolecules including copolymers of vinylcyclohexyl ketone (VCHK) and its derivatives (V-a-Cl-CHK and V- d-C1-CHK) with maleic anhydride (MA) and N-p-tolylmaleimide (TMI) have been revealed. It has been established that keto-enol tautomerism is the only reaction realized in the vinylcyclohexylketone molecules having mobile hydrogen atom at a -position in the cyclohexane ring, enol form of which is formed by charge-transfer complexes with anhydride or imide of maleic acid as acceptor monomers.

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16

McMahon, Kevin, and Donald R. Arnold. "The photochemical nucleophile–olefin combination, aromatic substitution (photo-NOCAS) reaction (Part 4): methanol–olefins, methyl 4-cyanobenzoate." Canadian Journal of Chemistry 71, no. 4 (1993): 450–68. http://dx.doi.org/10.1139/v93-066.

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Dicyanobenzene-1,4 (1) and -1,2 are known to undergo substitution upon irradiation, in the presence of an olefin, in acetonitrile–methanol (3:1) solution. The products are 1:1:1 (methanol:olefin:aromatic) adducts, substituted on the aromatic ring with loss of a cyano group. This reaction, referred to as the photo-NOCAS (nucleophile–olefin combination, aromatic substitution) reaction, has been shown to be fairly general with regard to the olefin and the nucleophile that can be incorporated. Less is known about the scope of the reaction incorporating other electron-withdrawing substituted aromat

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17

Arnold, Donald R., Xinyao Du, and Huub J. P. de Lijser. "The photochemical nucleophile–olefin combination, aromatic substitution (photo-NOCAS) reaction. Part 8: methanol–2-carene, and 1,4-dicyanobenzene." Canadian Journal of Chemistry 73, no. 4 (1995): 522–30. http://dx.doi.org/10.1139/v95-067.

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The structure and reactivity of the radical cation of (+)-2-carene ((1S,6R)-3,7,7-trimethyl-cis-bicyclo[4.1.0]hept-2-ene (3)) have been studied. The radical cation was generated by photoinduced single electron transfer to the first electronically excited singlet state of 1,4-dicyanobenzene in acetonitrile–methanol (3:1). The 1:1:1 (methanol:2-carene:1,4-dicyanobenzene) adducts were formed: trans-3-(4-cyanophenyl)-4-(1-methoxy-1-methylethyl)-1-methylcyclohexene(14), and cis- (15) and trans-3-(4-cyanophenyl)-6-(1-methoxy-1-methylethyl)-3-methylcyclohexene (16) in a combined yield of 80%. The eff

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18

Li, Xiaochen, Masahiko Miyauchi, Carlos González, and Steven Nutt. "Thermal oxidation of PEPA-terminated polyimide." High Performance Polymers 31, no. 6 (2018): 707–18. http://dx.doi.org/10.1177/0954008318787852.

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The thermal oxidative stability of a 4-phenylethynyl phthalic anhydride (PEPA) endcapped polyimide (PI) was investigated. A surface reaction layer formed due to oxidization during thermal aging and grew in thickness with increasing aging time. Analysis of the surface layer revealed a partial loss of aromatic ring, ether linkage, and imide linkage in the aged polymer. The partial loss of the imide linkage and ether linkage in the surface layer was corroborated by the observed release of carbon monoxide and carbon dioxide reaction products. The oxidized layer exhibited discoloration and an incre

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19

Jansukra, Piangkwan, Tanwawan Duangthongyou, Songwut Suramitr, Kittipong Chainok, and Boontana Wannalerse. "Synthesis, Crystal Structure and Optical Properties of 2-(3-(Hexyloxy)-5-Methylphenoxy)-N-(4-Nitrophenyl)acetamide for Anion Detection." Crystals 11, no. 6 (2021): 671. http://dx.doi.org/10.3390/cryst11060671.

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In this study, 2-(3-(hexyloxy)-5-methylphenoxy)-N-(4-nitrophenyl)acetamide (sensor L1) was synthesized and characterized by FT–IR, ESI–MS, 1H and 13C NMR spectroscopy, elemental analysis, and single crystal X-ray techniques. The crystal structure and space group of sensor L1 was monoclinic and P21, respectively. The crystal packing of sensor L1 was dominantly linked by two strong hydrogen bonds forming a six membered ring pattern. The binding properties of sensor L1 and various anions (F−, Cl−, Br−, CH3COO−, C6H5COO−, and H2PO4−) were investigated by UV–Vis and 1H NMR spectroscopy in DMSO. The

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20

Thakur, Amarsingh V., and Balkrishna J. Lokhande. "Effect of dip time on the electrochemical behavior of PPy-Cu(OH)2 hybrid electrodes synthesized using pyrrole and CuSO4." e-Polymers 17, no. 2 (2017): 167–73. http://dx.doi.org/10.1515/epoly-2016-0160.

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AbstractThe present work in on the successive ionic layer adsorption and reaction (SILAR) mediated synthesis and study of variations in electrochemical behavior of PPy-Cu(OH)2 hybrid electrodes with dip time. In the aqueous route preparation, 0.1 m pyrrole, 0.1 m CuSO4 dissolved in acidified water (using 0.5 m H2SO4) and H2O2 (30 wt %) were used as initial ingredient sources. The peaks observed in the X-Ray diffraction (XRD) pattern of the electrode at 2θ=21.500 oriented along the <110> planes closely match with the peaks of Cu(OH)2 as per JCPDS data card no. 42-0638 indicating the exist

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21

García, Hermenegildo. "Preface." Pure and Applied Chemistry 77, no. 6 (2005): iv. http://dx.doi.org/10.1351/pac20057706iv.

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Photochemistry is a mature science. A characteristic hallmark of a consolidated scientific discipline is that it increasingly broadens its scope of interests from an initial central core toward the periphery where it interacts with other areas. Most of the current scientific research is characterized by an enriching multidisciplinarity, focusing on topics that combine backgrounds from different fields. In this way, the largest advances are taking place at the interphase between areas where different fields meet.This multidisciplinarity is, I believe, also a characteristic feature of the curren

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22

Kim, Jinseok, Juwon Oh, Seongchul Park, et al. "Two-electron transfer stabilized by excited-state aromatization." Nature Communications 10, no. 1 (2019). http://dx.doi.org/10.1038/s41467-019-12986-w.

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Abstract The scientific significance of excited-state aromaticity concerns with the elucidation of processes and properties in the excited states. Here, we focus on TMTQ, an oligomer composed of a central 1,6-methano[10]annulene and 5-dicyanomethyl-thiophene peripheries (acceptor-donor-acceptor system), and investigate a two-electron transfer process dominantly stabilized by an aromatization in the low-energy lying excited state. Our spectroscopic measurements quantitatively observe the shift of two π-electrons between donor and acceptors. It is revealed that this two-electron transfer process

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23

Filimoshkin, Anatoliy, Elena Berezina, Vladimir Manzhay, Alexandra Kuchevskaya, and Alexander Ivanov. "Unconventional microstructure of maleic anhydride copolymers in condensed and dissolved states." e-Polymers 11, no. 1 (2011). http://dx.doi.org/10.1515/epoly.2011.11.1.602.

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AbstractA novel type of protopropic tautomerism proceeds in macromolecules of binary copolymers of maleic anhydride (MA) with vinyl acetate (VA) and vinyl chloride (VC) giving rise to spontaneous formation of dynamic micro structural heterogeneity which consists of several tautomeric forms: succinic anhydride rings, VC and VA units along with unforeseen enol (en) and dienol (den) furan derivatives (33 mol%). The arising hydrogen bonds close the ring generating quasi-aromatic structures simultaneously. The en and den tautomers form charge-transfer complexes with O- and N- nucleophiles. Mechanis

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24

Jankulovska, Mirjana, Ilinka Spirevska, Vesna Dimova, and Milena Jankulovska. "UV Spectrophotometric Determination of Thermodynamic Dissociation Constants of Some Aromatic Hydrazones in Acid Media." Journal of the Mexican Chemical Society 63, no. 4 (2019). http://dx.doi.org/10.29356/jmcs.v63i4.794.

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The spectral behavior of some p-nitro-p-substituted benzoylhydrazones in the perchloric acid media was followed, applying the UV spectroscopy. The position of the absorption maximum in the spectra was defined in acidic media and the electronic transitions were discussed, as well (7<pH<1). The equilibrium between neutral and protonated form was investigated in the ethanol-water (V/V, 1:1) solutions. The observed changes in the UV spectra suggested that protonation process took place in one step. The pH region of protonation ranges between 1.4 and 2.9. Using the changes in the UV spectra w

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25

Hadda, Taibi Ben, Vesna Rastija, Faisal AlMalki, et al. "Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents." Current Computer-Aided Drug Design 16 (December 26, 2019). http://dx.doi.org/10.2174/1573409916666191226110029.

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Background: Studies on the interaction between bioactive molecules and HIV-1 virus has been the focus of recent research in the scope of medicinal chemistry and pharmacology. Objective: Investigating the structural parameters and physic-chemical properties of elucidating and identifying of the antiviral pharmacophore sites. Method: A mixed computational Petra/Osiris/Molinspiration/DFT (POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of 22 3-hydroxy-indolin-2-one derivatives of diacetyl-L-tartaric acid and aromatic amines c

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