Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents

doi:10.1016/j.saa.2016.01.025

	Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents
	Yang, Dapeng 1,2; Zheng, Rui 2; Wang, Yusheng 2; Lv, Jian 2
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2016-04-15
卷号	159 页码:30-34
关键词	Hydrogen Bonding Esipt Frontier Molecular Orbitals Electronic Spectra Potential Energy Curves
ISSN号	1386-1425
DOI	10.1016/j.saa.2016.01.025
文献子类	Article
英文摘要	In the present work, a new phenylbenzimidazole derivatized fluorescent sensor (L) (J. Lumin. 147 (2014) 179), has been investigated on the excited state proton transfer (ESPT) based on the time-dependent density functional theory (TDDFT) method. The calculated absorption and fluorescence spectra based on the TDDFT method are in agreement with the experimental results. Two kinds of structures of L chromophore are found in the first excited (S-1) state, which may be due to the proton transfer reactive. Hydrogen bond strengthening has been testified in the S-1 state based on comparing staple bond lengths and bond angles involved in hydrogen bonding between the So state and the S-1 state. In addition, the calculated infrared spectra at the N-H stretching vibrational region and calculated hydrogen bond energy also declare the phenomenon of hydrogen bond strengthening. The frontier molecular orbitals (MOs) and Mulliken's charge distribution analysis method as well as natural bond orbital (NBO) demonstrate the charge distribution, which provides the tendency of ESIPT reaction. The potential energy surfaces of the S-0 and S-1 states are constructed to explain the mechanism of the proton transfer in the excited state in detail. In addition, the ESIPT process of sensor L is dependent on different solvents. (C) 2016 Elsevier B.V. All rights reserved.
WOS关键词	DENSITY-FUNCTIONAL THEORY ; INTRAMOLECULAR PROTON-TRANSFER ; PHOTOINDUCED ELECTRON-TRANSFER ; HYDROGEN-BONDING DYNAMICS ; EXCITED-STATE ; CHARGE-TRANSFER ; METHANOL ; WATER ; DERIVATIVES ; COMPLEXES
WOS研究方向	Spectroscopy
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000372382500005
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/171150]
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 450045, Peoples R China
推荐引用方式 GB/T 7714	Yang, Dapeng,Zheng, Rui,Wang, Yusheng,et al. Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2016,159:30-34.
APA	Yang, Dapeng,Zheng, Rui,Wang, Yusheng,&Lv, Jian.(2016).Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,159,30-34.
MLA	Yang, Dapeng,et al."Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 159(2016):30-34.