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Exploring the excited state behavior for 2-(phenyl) imidazo[4,5-c]pyridine in methanol solvent
Yang, Dapeng1,2; Jia, Min1; Wu, Jingyuan3; Song, Xiaoyan1
刊名SCIENTIFIC REPORTS
2017-09-15
DOI10.1038/s41598-017-12146-4
7
收录类别SCI
文章类型Article
WOS标题词Science & Technology
类目[WOS]Multidisciplinary Sciences
研究领域[WOS]Science & Technology - Other Topics
关键词[WOS]INTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; CHARGE-TRANSFER ; HYDROGEN-BONDS ; TD-DFT ; TRANSFER MECHANISMS ; TRANSFER EMISSION ; SINGLE ; RELAY ; DERIVATIZATION
英文摘要In this present work, we theoretically investigate the excited state mechanism for the 2-(phenyl) imidazo[4,5-c] pyridine (PIP-C) molecule combined with methanol (MeOH) solvent molecules. Three MeOH molecules should be connected with PIP-C forming stable PIP-C-MeOH complex in the S-0 state. Upon the photo-excitation, the hydrogen bonded wires are strengthened in the S-1 state. Particularly the deprotonation process of PIP-C facilitates the excited state intermolecular proton transfer (ESIPT) process. In our work, we do verify that the ESIPT reaction should occur due to the low potential energy barrier 8.785 kcal/mol in the S-1 state. While the intersection of potential energy curves of S-0 and S-1 states result in the nonradiation transition from S-1 to S-0 state, which successfully explain why the emission peak of the proton-transfer PIP-C-MeOH-PT form could not be reported in previous experiment. As a whole, this work not only put forward a new excited state mechanism for PIP-C system, but also compensates for the defects about mechanism in previous experiment.
语种英语
WOS记录号WOS:000410859400060
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/150032
专题中国科学院大连化学物理研究所
作者单位1.North China Univ Water Resources & Elect Power, Coll Math & Stat, Zhengzhou 450046, Henan, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China
3.Measurement & Testing Inst Mongolian Autonomous C, Fuxing 123100, Peoples R China
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Yang, Dapeng,Jia, Min,Wu, Jingyuan,et al. Exploring the excited state behavior for 2-(phenyl) imidazo[4,5-c]pyridine in methanol solvent[J]. SCIENTIFIC REPORTS,2017,7.
APA Yang, Dapeng,Jia, Min,Wu, Jingyuan,&Song, Xiaoyan.(2017).Exploring the excited state behavior for 2-(phenyl) imidazo[4,5-c]pyridine in methanol solvent.SCIENTIFIC REPORTS,7.
MLA Yang, Dapeng,et al."Exploring the excited state behavior for 2-(phenyl) imidazo[4,5-c]pyridine in methanol solvent".SCIENTIFIC REPORTS 7(2017).
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