吉林大学学报（理学版）2017，Vol.55Issue(3)：711-716,6.DOI:10.13413/j.cnki.jdxblxb.2017.03.43
非限域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 B3LYP,we investigated the second reaction channel process of the chiral transition of the non-restricted area monomer asparagine (Asn)molecule at the level of 6-311+G (2df)basis sets.We drawed a complete chiral transition path reaction potential energy surface by finding structures of the extreme value points including the transition states and intermediates,and analyzed the geometric and electronic structure properties of extreme value points. The results show that the 4 H atom on the chiral carbon atom of S-Asn molecule can transfer to the other side of the carbon atom via the 10O atom of carboxyl atoms as a bridge,and achieve the chiral transition of Asn molecule from S-type to R-type.On this path there are two transition states and three intermediates.The maximum reaction energy barrier is 313.2221 kJ/mol.关键词
手性/天冬酰胺/过渡态/密度泛函理论Key words
chirality/asparagine/transition state/density functional theory分类
化学化工引用本文复制引用
祝颖,吕鸣赫,杨雪磊..非限域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）,2017,55(3):711-716,6.基金项目
吉林省教育厅"十二五"科学技术研究重点项目(批准号:吉教科合字[2012326]). （批准号:吉教科合字[2012326]）
