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题名: Exploring the excited state behavior for 2-(phenyl) imidazo[4,5-c]pyridine in methanol solvent
作者: Yang, Dapeng1, 2;  Jia, Min1;  Wu, Jingyuan3;  Song, Xiaoyan1
刊名: SCIENTIFIC REPORTS
发表日期: 2017-09-15
DOI: 10.1038/s41598-017-12146-4
卷: 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
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.
关键词[WOS]: INTRAMOLECULAR PROTON-TRANSFER ;  DENSITY-FUNCTIONAL THEORY ;  CHARGE-TRANSFER ;  HYDROGEN-BONDS ;  TD-DFT ;  TRANSFER MECHANISMS ;  TRANSFER EMISSION ;  SINGLE ;  RELAY ;  DERIVATIZATION
语种: 英语
WOS记录号: WOS:000410859400060
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149932
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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