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
学科分类Chemistry
DOI10.3866/PKU.WHXB201205162
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.
收录类别SCI
WOS记录号WOS:000307486200005
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224171
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
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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.
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