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

作　　者：祝颖[1,2] 林芮竹[1] 孙佰顺[1] 

机构地区：[1]吉林医药学院生物医学工程学院,吉林吉林132013 [2]吉林大学原子与分子物理研究所,长春130012

出　　处：《吉林大学学报（理学版）》2016年第4期902-908,共7页Journal of Jilin University:Science Edition

基　　金：吉林省自然科学基金(批准号:20130101131JC);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[2012326])

摘　　要：基于密度泛函理论B3LYP/6-311+G(2df)水平,研究非限域条件下单体天冬酰胺分子的手性转变过程.通过寻找过渡态和中间体反应过程的各极值点结构,绘制天冬酰胺分子的手性转变路径反应势能面,并分析各极值点的几何及电子结构特性.结果表明:S型天冬酰胺分子手性碳上的氢原子以羧基上的氧原子为桥梁,转移至手性碳原子的另一侧,实现了从S型到R型天冬酰胺分子的手性转变;该路径有4个中间体和5个过渡态,最大的反应能垒为316.372 8kJ/mol,来源于第4个过渡态TS_2-R-Asn.Using density functional theory at the level of B3LYP/6-811＋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 316. 372 8 kJ/mol, which comes from the fourth transition states TS_2-R-Asn.

关 键 词：手性 天冬酰胺 过渡态 转变过程 势能面 

分 类 号：O641.12[理学—物理化学]