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Theoretical insights into elaborating and regulating excited state dynamics for the novel 6-cyano-2-(2 '-hydroxyphenyl)imidazo[1,2a]pyridine system in polar and nonpolar solvents

文献类型：期刊论文

作者Xu, Lei1; Zhang, Qiaoli1; Zhang, Tianjie1; Yang, Dapeng1,2
刊名MOLECULAR PHYSICS
出版日期2019-09-10
页码9
ISSN号0026-8976
关键词Intramolecular hydrogen bond ESIPT charge density difference charge redistribution solvent polarity
DOI10.1080/00268976.2019.1662958
通讯作者Xu, Lei(ncwu_xl@163.com)
英文摘要Given the importance of excited state relaxation in photochemical and photophysical behaviours, in this work, we mainly focus on the excited state dynamical behaviours for the novel 6-cyano-2-(2 '-hydroxyphenyl)imidazo[1,2a]pyridine (6-CN-HPIP) system in different aprotic solvents. We find the ultrafast excited state intramolecular proton transfer (ESIPT) behaviour without potential energy barrier for 6-CN-HPIP in nonpolar solvents. Furthermore, we also explore the excited state intramolecular hydrogen bonding interactions and confirm the hydrogen bond O-HN of 6-CN-HPIP should be strengthened based photo-excitation process. It provides the possibility of ESIPT process. And the charge redistribution resulting from photo-excitation around hydrogen bonding moieties further reveals the ESIPT tendency for 6-CN-HPIP molecule. It is worth mentioning that the increased electronic densities around proton-acceptor moiety play important roles in attracting hydrogen proton, which directly promotes ESIPT reaction. Via constructing potential energy curves, we clarify the ESIPT dynamical process for 6-CN-HPIP system and present a novel mechanism that nonpolar aprotic solvents facilitate ESIPT behaviour for 6-CN-HPIP. We hope that novel applications and developments could be promoted for 6-CH-HPIP and its derivatives through regulating and controlling ESIPT behaviours in future. [GRAPHICS] .
WOS关键词DOUBLE-PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; INTRAMOLECULAR CHARGE-TRANSFER ; COMPUTATIONAL CHEMISTRY ; FLUORESCENT-PROBE ; TRANSFER ESIPT ; MECHANISM ; SINGLE ; SOLVATION ; IMPACT
资助项目National Natural Science Foundation of China[11574083]
WOS研究方向Chemistry ; Physics
语种英语
出版者TAYLOR & FRANCIS LTD
WOS记录号WOS:000486126000001
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
源URL[http://cas-ir.dicp.ac.cn/handle/321008/172974]  
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Xu, Lei
作者单位1.North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian, Peoples R China
推荐引用方式
GB/T 7714		 Xu, Lei,Zhang, Qiaoli,Zhang, Tianjie,et al. Theoretical insights into elaborating and regulating excited state dynamics for the novel 6-cyano-2-(2 '-hydroxyphenyl)imidazo[1,2a]pyridine system in polar and nonpolar solvents[J]. MOLECULAR PHYSICS,2019:9.
APA Xu, Lei,Zhang, Qiaoli,Zhang, Tianjie,&Yang, Dapeng.(2019).Theoretical insights into elaborating and regulating excited state dynamics for the novel 6-cyano-2-(2 '-hydroxyphenyl)imidazo[1,2a]pyridine system in polar and nonpolar solvents.MOLECULAR PHYSICS,9.
MLA Xu, Lei,et al."Theoretical insights into elaborating and regulating excited state dynamics for the novel 6-cyano-2-(2 '-hydroxyphenyl)imidazo[1,2a]pyridine system in polar and nonpolar solvents".MOLECULAR PHYSICS (2019):9.

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来源：大连化学物理研究所

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