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A theoretical study about the excited state intermolecular proton transfer mechanisms for 2-phenylimidazo[4,5-b] pyridine in methanol solvent
Yang, Dapeng1,2; Zhao, Jinfeng2; Jia, Min1; Song, Xiaoyan1
刊名RSC ADVANCES
2017
DOI10.1039/c7ra05976k
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
关键词[WOS]INTRAMOLECULAR CHARGE-TRANSFER ; HYDROGEN-BONDS ; CHROMOPHORE ; DENSITY ; SINGLE ; RELAY ; PHOTOCHEMISTRY ; FLUORESCENCE ; MOLECULES ; EMISSION
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.
语种英语
WOS记录号WOS:000405279100042
引用统计
被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152054
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 & 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
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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.
APA Yang, Dapeng,Zhao, Jinfeng,Jia, Min,&Song, Xiaoyan.(2017).A theoretical study about the excited state intermolecular proton transfer mechanisms for 2-phenylimidazo[4,5-b] pyridine in methanol solvent.RSC ADVANCES,7(54),34034-34040.
MLA Yang, Dapeng,et al."A theoretical study about the excited state intermolecular proton transfer mechanisms for 2-phenylimidazo[4,5-b] pyridine in methanol solvent".RSC ADVANCES 7.54(2017):34034-34040.
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