水液相环境下α-丙氨酸两性离子的手性对映体转变机理  

Mechanism of chiral enantiomer transition of α-alanine zwitterion in water/liquid phase environment

作　　者：徐锐英 马宏源[2] 姜春旭 潘宇[2] 李冰[3] 佟华[2] 王佐成[2] XU Ruiying;MA Hongyuan;JIANG Chunxu;PAN Yu;LI Bing;TONG Hua;WANG Zuocheng(Communication College,Baicheng Normal University,Baicheng 137000,China;College of Physics,Baicheng Normal University,Baicheng 137000,China;College of Mechanical Engineering,Baicheng Normal University,Baicheng 137000,China)

机构地区：[1]白城师范学院传媒学院,吉林白城137000 [2]白城师范学院物理学院,吉林白城137000 [3]白城师范学院机械工程学院,吉林白城137000

出　　处：《中山大学学报（自然科学版）》2019年第6期25-34,共10页Acta Scientiarum Naturalium Universitatis Sunyatseni

基　　金：吉林省科技发展计划自然科学基金(20130101308JC)

摘　　要：采用基于密度泛函理论色散校正的WB97X-D方法和多体微扰理论的MP2方法,结合自洽反应场理论的SMD模型方法,研究了水液相环境下 α- 丙氨酸两性离子的手性对映体转变及水分子(簇)的催化。反应通道研究发现:水溶剂环境下单体 α- 丙氨酸两性离子的手性对映体转变反应有1个通道,在水分子(簇)做质子转移媒介时有2个通道。势能面计算表明:单体 α- 丙氨酸两性离子手性对映体转变反应的活化能是281.6 kJ/mol,2个和3个水分子簇的催化使反应的活化能分别降到146.1和141.8 kJ/mol。结果表明:水液相环境下水分子簇的催化可使 α- 丙氨酸两性离子微量地实现手性对映体转变。The study investigated the chiral enantiomer transition ofα-alanine zwitterion and the catalysis of water molevules(clusters)in water/liquid phase environment by using the WB97X-D method based ondensity functional theory dispersion correction and MP2 method for multibody perturbation theroy,and combining with the study of reaction channel showed that the chiral enantiomer transition of monomerα-alanine zwitterion in water/liquid phase environment had one channel,and that had two channels when water molecules(clusters)acted as proton transfer carrier.Calculation of the potential energy surface showed that the activation energy of chiral enantiomer transition of monomerα-alanine zwitterion was 281.6 kJ/mol,and that was reduced to 146.1 and 141.8 kJ/mol by the catalysis of two and three water clusters,respectively.The results showed that the catalysis of water molecules clusters in water/liquid phase environment can enableα-alanine zwitterion to realize chiral enantiomer transition in trace amount.

关 键 词：α-丙氨酸两性离子 手性对映体 密度泛函 过渡态 能垒 自洽反应场 

分 类 号：O641.12[理学—物理化学]