Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system

doi:10.1142/S0219633617500730

	Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system
	Lv, Jian 1; Yang, Dapeng 1,2
刊名	JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
	2017-12-01
卷号	16 期号:8
关键词	Hydrogen Bond Esipt Electronic Spectra Potential Energy Curve
ISSN号	0219-6336
DOI	10.1142/S0219633617500730
文献子类	Article
英文摘要	In this work, we theoretically investigate the properties of excited state process for a novel salicylidene sal-3,4-benzophen (Sal-3,4-B) system, which contains two intramolecular hydrogen bonds (O1-H2 center dot center dot center dot N3 and O4-H5 center dot center dot center dot N6). Based on the density functional theory (DFT) and timedependent DFT (TDDFT) methods, we find these two hydrogen bonds should be strengthened in the S1 state, while the O4-H5 center dot center dot center dot N6 one could be largely affected upon the excitation process. Analyses about infrared (IR) vibrational spectra about hydrogen bond moieties also confi viewpoint. Frontier molecular orbitals (MOs) depict the nature of electronic excited state and support the excited state intramolecular proton transfer (ESIPT) reaction. Two kinds of stepwise potential energy curves of Sal-3,4-B in the S1 state demonstrate that only one proton could be transferred. Also based on constructing potential energy curves, the synergetic situation could be eliminated. Due to the specific ESIPT mechanism for Sal-3,4-B, we successfully explain the previous experiment and provide a reasonable attribution to the second emission peak of experiment.
WOS关键词	DOUBLE-PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; PHOTOINDUCED ELECTRON-TRANSFER ; INTERMOLECULAR HYDROGEN-BOND ; EXCITED-STATE SINGLE ; SENSING MECHANISM ; TD-DFT ; ANISOTROPIC DIELECTRICS ; DYNAMICS ; CHEMOSENSOR
WOS研究方向	Chemistry
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000418709400007
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168394]
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.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450046, Henan, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Lv, Jian,Yang, Dapeng. Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2017,16(8).
APA	Lv, Jian,&Yang, Dapeng.(2017).Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,16(8).
MLA	Lv, Jian,et al."Theoretical investigation on ESIPT mechanism for a novel Sal-3,4-benzophen system".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 16.8(2017).