Theoretical Studies of Charge Transfer and Proton Transfer Complex Formation between 3,5-dinitrobenzic Acid and 1,2-dimethylimidazole

机译：3,5-二硝基苯磺酸和1,2-二甲基咪唑的电荷转移和质子转移复合物的理论研究

获取原文

页面导航

摘要
著录项
相似文献
相关主题

摘要

Natural atomic charge analysis and molecular electrostatic potential (MEP) surface analysis of hydrogen bonded charge transfer (HBCT) and proton transfer (PT) complex of 3,5-dinitrobenzoic acid (DNBA) and 1,2-dimethylimidazole (DMI) have been investigated by theoretical modelling using widely employed DFT/B3LYP/6-311G(d,p) level of theory. Along with this analysis, Hirshfeld surface study of the intermolecular interactions and associated 2D finger plot for reported PT complex between DNBA and DMI have been explored.

机译：研究了3,5-二硝基苯甲酸（DNBA）和1,2-二甲基咪唑（DMI）的氢键电荷转移（HBCT）和质子转移（PT）络合物的自然原子电荷分析和分子静电势（MEP）表面分析通过广泛使用的DFT / B3LYP / 6-311G（D，P）理论水平的理论建模。随着该分析，已经探讨了分子间相互作用和相关的2D指曲线的Hirshfeld表面研究，用于报告DNBA和DMI之间的PT复合物。

著录项

来源
《International Conference on Condensed Matter and Applied Physics》|2017年|1 v. (various pagings) :|共4页
会议地点
作者
Ziya Afroz; Mohd. Faizan; Mohammad Jane Alam; Shabbir Ahmad; Afaq Ahmad;
展开▼
作者单位

展开▼
会议组织
原文格式 PDF
正文语种
中图分类 O469-532;
关键词
DNBA; DMI; intermolecular;

机译：dnba;dmi;分子间;
入库时间 2022-08-21 07:40:43

相似文献

外文文献
中文文献
专利

1. Synthesis, and spectroscopic studies of charge transfer complex of 1,2-dimethylimidazole as an electron donor with pi-acceptor 2,4-dinitro-1-naphthol in different polar solvents [J] . Miyan Lal, Khan Ishaat M., Ahmad Afaq Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2015,第Null期

机译：1,2-二甲基咪唑作为电子给体与π-受体2,4-二硝基-1-萘酚的电子供体的电荷转移配合物的合成及光谱研究
2. Proton-Transfer Reaction in Isolated and Water-Complexed 8-Hydroxyimidazo[1,2-a] Pyridine in the S_0 and S_1 Electronic States. A Theoretical Study [J] . Juan Angel Organero, Abderrazzak Douhal, Lucia Santos, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第27期

机译：在S_0和S_1电子状态下分离的且水络合的8-羟基咪唑并[1,2-a]吡啶中的质子转移反应。理论研究
3. Reinvestigation of a former concerted proton-electron transfer (CPET), the reduction of a hydrogen-bonded complex between a proton donor and the anion radical of 3,5-di-tert-butyl-1,2-benzoquinone [J] . Dennis H. Evans, Alice Rene Physical chemistry chemical physics: PCCP . 2012,第14期

机译：重新研究以前的协同质子电子转移（CPET），减少质子供体与3,5-二叔丁基-1,2-苯并醌的阴离子自由基之间的氢键配合物
4. Theoretical Studies of Charge Transfer and Proton Transfer Complex Formation between 3,5-dinitrobenzic Acid and 1,2-dimethylimidazole [C] . Ziya Afroz, Mohd. Faizan, Mohammad Jane Alam, International Conference on Condensed Matter and Applied Physics . 2017

机译：3,5-二硝基苯磺酸和1,2-二甲基咪唑的电荷转移和质子转移复合物的理论研究
5. Using the intervalence charge transfer band in mixed valence mixed protonated metal dithiolene complexes to follow ground state proton-coupled electron transfer. [D] . Kennedy, Steven. 2016

机译：在混合价态中使用间隔电荷转移带，混合质子化的金属二硫代戊二烯配合物遵循基态质子耦合电子转移。
6. Theoretical Study of the Mechanism of Oxoiron(IV) Formation from H2O2 and a Nonheme Iron(II) Complex: O–O Cleavage Involving Proton-Coupled Electron Transfer [O] . Hajime Hirao, Feifei Li, Lawrence Que Jr., -1

机译：Oxoiron（IV）的机理的理论研究从H 2 O 2和非血红素铁的形成（II）配合物：O-O裂解涉及质子耦合电子转移
7. Charge-transfer and Proton-transfer in the Formation of Molecular Complexes. XI. Phase Transitions in Hertel’s Picric Acid Complexes [O] . Yoshio Matsunaga, Eiji Osawa, Ryuzo Osawa 1975

机译：在分子复合物形成中的电荷转移和质子转移。 XI。 Hertel的Piccric acid综合体中的相变

Theoretical Studies of Charge Transfer and Proton Transfer Complex Formation between 3,5-dinitrobenzic Acid and 1,2-dimethylimidazole

摘要

著录项

相似文献

相关主题

期刊订阅