中山大学学报（自然科学版）2016，Vol.55Issue(2)：68-75,8.DOI:10.13471/j.cnki.acta.snus.2016.02.013
缬氨酸分子的手性转变及水分子的催化机理
Chiral enantiomers transformation of valine and catalytic mechanism of water molecules
摘要
Abstract
Based on the B3LYP methods of density functional theory and the MP2 methods of perturba-tion theory,the chiral transformation mechanism of the Val monomer molecule,the catalytic effect of wa-ter molecules and hydroxyl radicals on the hydrogen transfer reaction were studied.The reaction channel analysis showed that there were four channels a,b,c and d in the Val chiral enantiomer transformation reaction.Channels a and c,the chiral shift was achieved by the H of chiral carbon transferring to the oth-er side from the bridge of Amino N and Carbonyl O respectively.Channel b,the chiral shift was achieved by the H of chiral carbon transferring to the other side from the bridge of Amino N and Carbonyl O in turn.Channel d,the chiral shift was achieved by the H of chiral carbon transferring to the other side from the bridge of Hydroxyl O.From the calculation of potential energy surface,channel a was the optimal re-action channel,the highest energy barrier is 257.6 kJ·mol -1 .One water molecule,two water molecules chain and the chain of one water molecule and Hydroxyl radical showed better catalytic effect on the H shift reaction,which decreased the high energy barrier in channel a to 1 60.3,1 24.4 and 1 04.0 kJ· mol -1 accordingly.The result revealed that optical isomer of valine molecule in living body was formu-lized mainly under the joint action of water molecule and hydroxyl radical.关键词
手性/缬氨酸/密度泛函理论/过渡态/微扰论Key words
chiral/valine/density functional theory/transition state/perturbation theory分类
化学化工引用本文复制引用
闫红彦,王佐成,邹晶,佟华,杨晓翠..缬氨酸分子的手性转变及水分子的催化机理[J].中山大学学报（自然科学版）,2016,55(2):68-75,8.基金项目
吉林省科技发展计划资助项目 （）
