Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP)

doi:10.1016/j.chemphys.2017.11.019

	Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP)
	Hao, Jiaojiao; Yang, Yang
刊名	CHEMICAL PHYSICS
	2018-02-14
卷号	501 页码:53-59
关键词	Esipt Tddft Intramolecular Hydrogen Bond Potential Energy Surfaces Proton Transfer Mechanism
ISSN号	0301-0104
DOI	10.1016/j.chemphys.2017.11.019
文献子类	Article
英文摘要	A new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N'-bis(salicylidene)-pphenylenediamine (p-BSP) including the single and double ESIPT processes has been proposed using the time-dependent density functional theory (TDDFT) method, which was clearly different from the one proposed previously (Ziolek et al., J. Phys. Chem. A. 2009, 113, 2854). By analyzing the bond lengths, bond angles and IR vibrational spectra, we determined that two intramolecular hydrogen bonds (IHBs) (O-1-H-2 ... N-3 and O-4-H-5 ... N-6) of p-BSP were strengthened in the S-1 state, which could facilitate the ESIPT process. Additionally, intramolecular charge transfer based on the frontier molecular orbitals (MOs) and the map of the electron density difference between the S-0 and S-1 states demonstrated the possibility of ESIPT reaction. To reveal the detailed ESIPT mechanism, we constructed potential energy surfaces (PESs) in the S-0 and S-1 states, and thus determined that the single and double ESIPT processes coexisted in the S-1 state. (C) 2017 Elsevier B.V. All rights reserved.
WOS关键词	HYDROGEN-BONDING DYNAMICS ; THERMOCHROMIC SCHIFF-BASE ; SENSING MECHANISM ; TD-DFT ; ANISOTROPIC DIELECTRICS ; OPTICAL-PROPERTIES ; FLUORESCENCE ; TIME ; CHEMOSENSOR ; EMISSION
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000426452900007
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168696]
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, Yang
作者单位	Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Hao, Jiaojiao,Yang, Yang. Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP)[J]. CHEMICAL PHYSICS,2018,501:53-59.
APA	Hao, Jiaojiao,&Yang, Yang.(2018).Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP).CHEMICAL PHYSICS,501,53-59.
MLA	Hao, Jiaojiao,et al."Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP)".CHEMICAL PHYSICS 501(2018):53-59.