Two Possible Photoreaction Pathways of L-Valine Optical Isomerization

	Two Possible Photoreaction Pathways of L-Valine Optical Isomerization
	Ma, CC; Pu, M; Wei, M; Li, JN; Li, ZH; Li ZH(李志宏)
刊名	ACTA PHYSICO-CHIMICA SINICA
	2012
卷号	28 期号:8 页码:1830-1836
关键词	Valine Optical isomerization Density functional theory Ab initio molecular orbital theory Solvent effect
英文摘要	The photoreaction mechanism of L-valine optical isomerization is studied by density functional theory (DFT) and ab initio molecular orbital theory. The geometric parameters of reactant, product, intermediates, and transition states, as well as the reaction energy barriers, on the reaction paths in S-0 and T-1 states are optimized at the B3LYP and MP2 levels using the 6-311++G(d, p) basis set. The equilibrium geometries of the S-1 state of valine are optimized using time dependent density functional theory (TD-DFT) at the B3LYP/6-311++G(d, p) level. From the analysis of each geometric stationary point on the reaction path, the photoreaction mechanism of L-valine optical isomerization is proposed. The reaction proceeds via hydrogen transfer with the help of carbonyl O or amino N atom in the excited state. Furthermore, the effect of solvent on the isomer reaction mechanism is discussed based on the polarizable continuum model (PCM) of self-consistent reaction field theory.
学科主题	Chemistry
收录类别	SCI
WOS记录号	WOS:000307486200005
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/224171]
专题	高能物理研究所_多学科研究中心
推荐引用方式 GB/T 7714	Ma, CC,Pu, M,Wei, M,et al. Two Possible Photoreaction Pathways of L-Valine Optical Isomerization[J]. ACTA PHYSICO-CHIMICA SINICA,2012,28(8):1830-1836.
APA	Ma, CC,Pu, M,Wei, M,Li, JN,Li, ZH,&李志宏.(2012).Two Possible Photoreaction Pathways of L-Valine Optical Isomerization.ACTA PHYSICO-CHIMICA SINICA,28(8),1830-1836.
MLA	Ma, CC,et al."Two Possible Photoreaction Pathways of L-Valine Optical Isomerization".ACTA PHYSICO-CHIMICA SINICA 28.8(2012):1830-1836.