吉林大学学报（理学版）2016，Vol.54Issue(4)：902-908,7.DOI:10.13413/j.cnki.jdxblxb.2016.04.40
非限域条件下单体天冬酰胺分子的手性转变机制
Chiral Transition Mechanism of Non-restricted Area Monomer Asparagine Molecule
摘要
Abstract
Using density functional theory at the level of B3LYP/6-31 1+G(2df ),we investigated the chiral transition process of the non-restricted area monomer asparagine molecule. We drawed a complete asparagine molecule chiral transition path reaction potential energy surface by finding stuctures of the extreme value points of recation process of transition states and intermediates,and analyzed the geometric and electronic structure characteristics of extreme value points.The results show that the hydrogen atom on the chiral carbon atom of S-asparagine molecule can transfer to the other side of the carbon atom via the oxygen atoms of carboxyl atoms as a bridge,and achieve the chiral transition of asparagine molecule from S-type to R-type. On this path there are four intermediate and five transition states.The maximum reaction energy barrier is 31 6.372 8 kJ/mol, which comes from the fourth transition states TS2-R-Asn.关键词
手性/天冬酰胺/过渡态/转变过程/势能面Key words
chirality/asparagine/transition state/transition process/potential energy surface分类
化学引用本文复制引用
祝颖,林芮竹,孙佰顺..非限域条件下单体天冬酰胺分子的手性转变机制[J].吉林大学学报（理学版）,2016,54(4):902-908,7.基金项目
吉林省自然科学基金(批准号:20130101131JC)和吉林省教育厅“十二五”科学技术研究项目(批准号:吉教科合字 （批准号:20130101131JC）
