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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (18): 1956-1964. 上一篇    下一篇

研究论文

D-苯丙氨酸与Cu＋(1S0, 3d10)气相反应理论研究

程伟贤1, 陈鸿雁2, 张义平2, 冯宇1, 李涛洪3, 曹槐*,1   

  1. (1云南大学现代生物学研究中心 昆明 650091)
    (2云南警官学院刑事科学技术重点实验室 昆明 650223)
    (3西南林学院化学教研室 昆明 650224)
  • 投稿日期:2007-01-28 修回日期:2007-03-08 发布日期:2007-09-28
  • 通讯作者: 曹槐

Theoretical Study of the Reaction of D-Phenylalanine with Cu＋(1S0, 3d10) in Gas Phase

CHENG Wei-Xian1; CHEN Hong-Yan2; ZHANG Yi-Ping2; FENG Yu1; LI Tao-Hong3; CAO Huai*,1   

  1. (1 Modern Biological Research Center, Yunnan University, Kunming 650091)
    (2 The Key Laboratory of Criminal Science and Forensic Technology, Yunnan Police Officer College, Kunming 650223)
    (3 Chemistry Faculty, Southwest Forestry College, Kunming 650224)
  • Received:2007-01-28 Revised:2007-03-08 Published:2007-09-28
  • Contact: CAO Huai

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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.

关键词: D-苯丙氨酸, Cu＋, 密度泛函, 反应机理

The reaction mechanism of D-phenylalanine with Cu＋(1S0, 3d10) 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.

Key words: D-phenylalanine, Cu＋, density functional theory, reaction mechanism