The molecular structures and spectroscopic properties of the ground state and the first excited state of pVP

	The molecular structures and spectroscopic properties of the ground state and the first excited state of pVP
	Wu, Lidan 1; Yan, Linyin 2; Xia, Andong 2; Lin, ShengHien 3
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2017-10-01
卷号	1117 页码:266-275
关键词	P-vinylphenol Td-dft Ground State First Excited State
英文摘要	P-vinylphenol (pVP) is a common building block of a large number of fluorescent protein chromophores. Theoretical investigation employed TD-DFT calculation has been carried out on pVP molecule to reveal the structural properties that influence the absorption and fluorescence. The molecular structures of the first excited state (S-1) as well as the ground state (S-0) have been optimized. Based on these structures, the absorption spectra are simulated using the Franck-Condon factors and displaced-distorted harmonic oscillator model. The result agrees well with the reported experiment data. It's also found that the S-0 -> S-1 transition is a significant pi -> pi* transition. Besides the pi electrons on the benzene ring, the pi electron together with the lone pair electron on hydroxyl group takes parts in the transition. Therefore the absorption of pVP would be modulated not only by the isomerization but also by the intermolecular hydrogen bond. (C) 2017 Elsevier B.V. All rights reserved.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/41246]
专题	化学研究所_光化学实验室
作者单位	1.Shangrao Normal Univ, Sch Chem & Environm Sci, Shangrao 334001, Jiangxi, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Key Lab Photochem, Beijing 100190, Peoples R China 3.Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan
推荐引用方式 GB/T 7714	Wu, Lidan,Yan, Linyin,Xia, Andong,et al. The molecular structures and spectroscopic properties of the ground state and the first excited state of pVP[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2017,1117:266-275.
APA	Wu, Lidan,Yan, Linyin,Xia, Andong,&Lin, ShengHien.(2017).The molecular structures and spectroscopic properties of the ground state and the first excited state of pVP.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1117,266-275.
MLA	Wu, Lidan,et al."The molecular structures and spectroscopic properties of the ground state and the first excited state of pVP".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1117(2017):266-275.