Elaborating the excited state behavior of 2-(4-N,N-dimethylaminophenyl)-imidazo[4,5-c]pyridine coupling with methanol solvent | |
Yang, Dapeng1,2; Jia, Min1; Song, Xiaoyan1; Zhang, Qiaoli1 | |
刊名 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY |
2018-03-01 | |
卷号 | 31期号:3 |
关键词 | Electronic Spectra Hydrogen Bond Ir Spectra Potential Energy Curves |
ISSN号 | 0894-3230 |
DOI | 10.1002/poc.3781 |
文献子类 | Article |
英文摘要 | We present a theoretical investigation about the excited state dynamical mechanism of 2-(4-N,N-dimethylaminophenyl)-imidazo[4,5-c]pyridine (DMAPIP-c). Within the framework of density functional theory and time-dependent density functional theory methods, we reasonably repeat the experimental electronic spectra, which further confirm the theoretical level used in this work is feasible. Given the best complex model, 3 methanol (MeOH) solvent molecules should be connected with DMAPIP-c forming DMAPIP-c-MeOH complex in both ground state and excited state. Exploring the changes about bond lengths and bond angles involved in hydrogen bond wires, we find the O7-H8 |
WOS关键词 | DOUBLE-PROTON-TRANSFER ; INTRAMOLECULAR CHARGE-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; PHOTOINDUCED ELECTRON-TRANSFER ; HYDROGEN-BOND ; TRANSFER MECHANISMS ; ANISOTROPIC DIELECTRICS ; SENSING MECHANISM ; SINGLE ; RELAY |
WOS研究方向 | Chemistry |
语种 | 英语 |
出版者 | WILEY |
WOS记录号 | WOS:000425734500010 |
内容类型 | 期刊论文 |
源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168804] |
专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
通讯作者 | Yang, Dapeng |
作者单位 | 1.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou, Henan, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
推荐引用方式 GB/T 7714 | Yang, Dapeng,Jia, Min,Song, Xiaoyan,et al. Elaborating the excited state behavior of 2-(4-N,N-dimethylaminophenyl)-imidazo[4,5-c]pyridine coupling with methanol solvent[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2018,31(3). |
APA | Yang, Dapeng,Jia, Min,Song, Xiaoyan,&Zhang, Qiaoli.(2018).Elaborating the excited state behavior of 2-(4-N,N-dimethylaminophenyl)-imidazo[4,5-c]pyridine coupling with methanol solvent.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,31(3). |
MLA | Yang, Dapeng,et al."Elaborating the excited state behavior of 2-(4-N,N-dimethylaminophenyl)-imidazo[4,5-c]pyridine coupling with methanol solvent".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 31.3(2018). |
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