The ESIPT mechanism of dibenzimidazolo diimine sensor: a detailed TDDFT study

doi:10.1002/poc.3513

	The ESIPT mechanism of dibenzimidazolo diimine sensor: a detailed TDDFT study
	Yang, Dapeng 1,2; Zheng, Rui 1; Wang, Yusheng 1; Lv, Jian 1
刊名	JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
	2016-03-01
卷号	29 期号:3 页码:161-165
关键词	Hydrogen Bond Esipt Absorption And Fluorescence Spectra Td-dft Potential Energy Curve
ISSN号	0894-3230
DOI	10.1002/poc.3513
文献子类	Article
英文摘要	Spectroscopic investigations on excited state proton transfer of a new dibenzimidazolo diimine sensor (DDS) were reported by Goswami et al. recently. In our present work, based on the time-dependent density functional theory (TDDFT), the excited-state intramolecular proton transfer (ESIPT) mechanism of DDS is studied theoretically. Our calculated results reproduced absorption and fluorescence emission spectra of the previous experiment, which verifies that the TDDFT method we adopted is reasonable and effective. The calculated dominating bond lengths and bond angles involved in hydrogen bond demonstrate that the intramolecular hydrogen bond is strengthened. In addition, the phenomenon of hydrogen bond reinforce has also been testified based on infrared vibrational spectra. Further, hydrogen bonding strengthening manifests the tendency of ESIPT process. The calculated frontier molecular orbitals further demonstrate that the excited state proton transfer is likely to occur. According to the calculated results of potential energy curves along O-H coordinate, the potential energy barrier of about 5.02kcal/mol is discovered in the S-0 state. However, a lower potential energy barrier of 0.195kcal/mol is found in the S-1 state, which demonstrates that the proton transfer process is more likely to happen in the S-1 state than the S-0 state. In other words, the proton transfer reaction can be facilitated based on the photo-excitation effectively. Moreover, the phenomenon of fluorescence quenching could be explained based on the ESIPT mechanism. Copyright (c) 2015 John Wiley & Sons, Ltd.
WOS关键词	INTRAMOLECULAR PROTON-TRANSFER ; PHOTOINDUCED ELECTRON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; EXCITED-STATE ; CHARGE-TRANSFER ; FLUORESCENCE ; SOLVENT ; LIGHT ; PHOTOPHYSICS ; DERIVATIVES
WOS研究方向	Chemistry
语种	英语
出版者	WILEY-BLACKWELL
WOS记录号	WOS:000371483900006
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/171016]
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 450045, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Yang, Dapeng,Zheng, Rui,Wang, Yusheng,et al. The ESIPT mechanism of dibenzimidazolo diimine sensor: a detailed TDDFT study[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2016,29(3):161-165.
APA	Yang, Dapeng,Zheng, Rui,Wang, Yusheng,&Lv, Jian.(2016).The ESIPT mechanism of dibenzimidazolo diimine sensor: a detailed TDDFT study.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,29(3),161-165.
MLA	Yang, Dapeng,et al."The ESIPT mechanism of dibenzimidazolo diimine sensor: a detailed TDDFT study".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 29.3(2016):161-165.