摘要
使用基于密度泛函理论B3LYP/6-311+G(2df)水平上的计算,研究单水复合条件下的苯丙氨酸分子(Phe)手性转变过程,寻找形成过渡态、中间体反应过程中各极值点结构,绘制完整的苯丙氨酸分子手性转变路径反应势能面,并分析各极值点的几何和电子结构特性.结果表明:S-Phe&1H_2O-1型苯丙氨酸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-Phe&1H_2O-1型到R-Phe&1H_2O-1型苯丙氨酸分子的手性转变;该路径有4个中间体和5个过渡态,最大的反应能垒为312.9596kJ/mol,来源于第二个过渡态TS2-S-Phe&1H_2O-1.
Using density functional theory at the level of B3 LYP/6-311＋G（2 df）,we investigated the chiral transition process of the PhenylAlanine molecule under the condition of mono-H_2O compound.Further more,a complete chiral transition path reaction potential energy surface was drawn by looking for the extreme value point structures including the transition state and intermediate,and the geometry and electronic structure properties of extreme value points were also analyzed.The results show that the hydrogen atom on the chiral carbon atom of S-PhenylAlanine molecule can transfer to thr other side of the carbon atom via the oxygen atoms of carboxyl atoms as abridge,to achieve the chiral transition of PhenylAlanine molecule from S-Phe1 H_2O-1-type to R-Phe1 H_2O-1-type.On this path there is four intermediate and five transition states.The biggest reaction energy barrier is 312.9596 kJ/mol derived from the second transition state TS2-S-Phe1 H_2O-1.
出处
《内蒙古师范大学学报（自然科学汉文版）》
CAS
北大核心
2017年第6期818-821,共4页
Journal of Inner Mongolia Normal University(Natural Science Edition)
基金
吉林省教育厅"十二五"科学技术研究一般项目(吉教科合字[2014]第545号)
关键词
苯丙氨酸
过渡态
手性转变
PhenylAlanine
transition state
chiral transition
