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题名: A theoretical study about the excited state intermolecular proton transfer mechanisms for 2-phenylimidazo[4,5-b] pyridine in methanol solvent
作者: Yang, Dapeng1, 2;  Zhao, Jinfeng2;  Jia, Min1;  Song, Xiaoyan1
刊名: RSC ADVANCES
发表日期: 2017
DOI: 10.1039/c7ra05976k
卷: 7, 期:54, 页:34034-34040
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: In this study, within the framework of density functional theory (DFT) and time-dependent DFT (TDDFT) methods, we theoretically investigated the novel system 2-phenylimidazo[ 4,5-b] pyridine (PIP) with respect to the dynamical behavior of its excited state in methanol (MeOH) solvents. Herein, two hydrogen-bonded networks have been discussed between PIP and MeOH, and it has been found that two MeOH connected to PIP (PIP-2MeOH) should be the best arrangement in both S-0 and (1) states. Investigations on the electronic spectra of PIP-2MeOH have verified this point. Via analysis of hydrogen bond wires and corresponding infrared (IR) vibrational spectra, we have found that N1-H-2...O-3 of PIP2MeOH undergoes the biggest change upon photoexcitation that reflects the tendency of the excited state intermolecular proton transfer (ESIPT) process. According to the results of our theoretical potential energy curves along different coordinates, we confirmed that ESIPT reaction should occur along the hydrogen bond wire N1-H-2...O-3 first. After the ESIPT reaction, proton transfer of PIP-2MeOH-PT* could proceed via intersystem crossing (ISC) process from S-1 state to T-1 state with a negligible energy gap 0.031 eV. Due to this non-radiation process, the fluorescence peak of PIP-2MeOH-PT* could be quenched. Our study not only explains previous successful experiment, but also proposes a new excited state dynamical mechanism for the PIP system.
关键词[WOS]: INTRAMOLECULAR CHARGE-TRANSFER ;  HYDROGEN-BONDS ;  CHROMOPHORE ;  DENSITY ;  SINGLE ;  RELAY ;  PHOTOCHEMISTRY ;  FLUORESCENCE ;  MOLECULES ;  EMISSION
语种: 英语
WOS记录号: WOS:000405279100042
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152054
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 & Informat Sci, Zhengzhou 450046, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China

Recommended Citation:
Yang, Dapeng,Zhao, Jinfeng,Jia, Min,et al. A theoretical study about the excited state intermolecular proton transfer mechanisms for 2-phenylimidazo[4,5-b] pyridine in methanol solvent[J]. RSC ADVANCES,2017,7(54):34034-34040.
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