Elaborating a new excited state intramolecular proton transfer (ESPT) mechanism for a new pi-conjugated dye 2,2'-((5-(2-(4-methoxyphenyl) ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol)

doi:10.1139/cjc-2017-0628

	Elaborating a new excited state intramolecular proton transfer (ESPT) mechanism for a new pi-conjugated dye 2,2'-((5-(2-(4-methoxyphenyl) ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol)
	Yang, Dapeng 1,2; Jia, Min 2; Song, Xiaoyan 2; Zhang, Qiaoli 2
刊名	CANADIAN JOURNAL OF CHEMISTRY
	2018-03-01
卷号	96 期号:3 页码:351-357
关键词	Esipt Aim Mos Potential Energy Surfaces
ISSN号	0008-4042
DOI	10.1139/cjc-2017-0628
文献子类	Article
英文摘要	In this work, the excited state dynamical behavior of a novel beta-conjugated dye 2,2'-((5-(2-(4-methoxyphenyl) ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol) (C1) has been investigated. Two intramolecular hydrogen bonds of C1 are tested to pre-existing in the ground state via AIM and reduced density gradient. Using a time-dependent density functional theory (TDDFT) method, it has been substantiated that the intramolecular hydrogen bonds of C1 should be strengthened in the S-1 state via analyzing fundamental bond length, bond angles, and corresponding infrared vibrational modes. The most obvious variation of these two hydrogen bonds is the O4-H5 center dot center dot center dot N6 bond, which might play important roles in excited state behavior for the C1 system. Furthermore, based on electronic excitation, charge transfer could occur. Just due to this kind of charge re-distribution, two hydrogen bonds should be tighter in the first excited state, which is consistent with the variation of hydrogen bond lengths. Thus, the phenomenon of charge transfer is reasonable evidence for confirming the occurrence of the excited state proton transfer (ESPT) process in the S-1 state. Our theoretically constructed potential energy surfaces of C1 show that excited state single proton transfer should occur along with the O4-H5 center dot center dot center dot N6 hydrogen bond rather than the O1-H2 center dot center dot center dot N3 bond. We not only clarify the ESIPT mechanism for C1 but put forward new affiliation and explain a previous experiment successfully.
WOS关键词	DENSITY-FUNCTIONAL THEORY ; ELECTRON-DENSITY ; EXACT EXCHANGE ; FLUORESCENCE ; BOND ; DERIVATIVES ; CHROMOPHORE ; SINGLE ; ZN2+ ; PHOTOCHEMISTRY
WOS研究方向	Chemistry
语种	英语
出版者	CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
WOS记录号	WOS:000426565700009
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168894]
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	Yang, Dapeng
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China 2.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450046, Henan, Peoples R China
推荐引用方式 GB/T 7714	Yang, Dapeng,Jia, Min,Song, Xiaoyan,et al. Elaborating a new excited state intramolecular proton transfer (ESPT) mechanism for a new pi-conjugated dye 2,2'-((5-(2-(4-methoxyphenyl) ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol)[J]. CANADIAN JOURNAL OF CHEMISTRY,2018,96(3):351-357.
APA	Yang, Dapeng,Jia, Min,Song, Xiaoyan,&Zhang, Qiaoli.(2018).Elaborating a new excited state intramolecular proton transfer (ESPT) mechanism for a new pi-conjugated dye 2,2'-((5-(2-(4-methoxyphenyl) ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol).CANADIAN JOURNAL OF CHEMISTRY,96(3),351-357.
MLA	Yang, Dapeng,et al."Elaborating a new excited state intramolecular proton transfer (ESPT) mechanism for a new pi-conjugated dye 2,2'-((5-(2-(4-methoxyphenyl) ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol)".CANADIAN JOURNAL OF CHEMISTRY 96.3(2018):351-357.