D-苯丙氨酸与Cu^+(~1S_0,3d^(10))气相反应理论研究

Theoretical Study of the Reaction of D-Phenylalanine with Cu^+ (~1S_0, 3d^(10)) in Gas Phase

用量子化学密度泛函(DFT)方法研究D-苯丙氨酸与一价基态金属阳离子Cu+在气相中反应的机理.在B3LYP/6-31G*水平上,优化了反应包含的4个反应通道的反应物、中间体、过渡态和产物的几何构型,并采用B3LYP/DZVP,B3LYP/[6-311+G**(C,H,O)+Lanl2dz(Cu)],B3LYP/6-311+G**,MP2/6-311+G**等方法对各驻点进行了单点能计算.通过对计算结果的分析,获得了其单重态反应势能面的一般轮廓、各驻点几何构型优化参数,明确了其反应机理.

The reaction mechanism of D-phenylalanine with Cu^＋（^1S0,3d^10） in gas phase has been studied using density functional theory. The geometries for the reactants, intermediates, products and transition states have been fully optimized at B3LYP/6-31G^＊ level. The single point energy of each stationary point was calculated at B3LYP/DZVP,B3LYP/[6-311＋G^＊＊（C,H,O）＋Lanl2dz（Cu）],B3LYP/6-311＋G^＊＊ and MP2/6-311＋G^＊＊ levels. The single potential energy surface has been obtained and the mechanism of the reaction has been confirmed according to the analysis of the calculation results.