|
|||||
|
|
| D-苯丙氨酸与Cu＋(1S0, 3d10)气相反应理论研究 | |
| 引用本文： | 程伟贤,陈鸿雁,张义平,冯宇,李涛洪,曹槐.D-苯丙氨酸与Cu＋(1S0, 3d10)气相反应理论研究[J].化学学报,2007,65(18):1956-1964. |
| 作者姓名： | 程伟贤 陈鸿雁 张义平 冯宇 李涛洪 曹槐 |
| 作者单位： | 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 |
| 摘 要： | 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 |
| 收稿时间： | 2007-1-28 |
| 修稿时间： | 2007-01-28 |
Theoretical Study of the Reaction of D-Phenylalanine with Cu+(1S0,3d10)in Gas Phase |
|
| CHENG,Wei-Xian,CHEN,Hong-Yan,ZHANG,Yi-Ping,FENG,Yu,LI,Tao-Hong,CAO,Huai.Theoretical Study of the Reaction of D-Phenylalanine with Cu+(1S0,3d10)in Gas Phase[J].Acta Chimica Sinica,2007,65(18):1956-1964. | |
| Authors: | CHENG Wei-Xian CHEN Hong-Yan ZHANG Yi-Ping FENG Yu LI Tao-Hong CAO Huai |
| Institution: | 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 |
| Abstract: | 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. |
| Keywords: | D-phenylalanine Cu~ density functional theory reaction mechanism |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |
| 点击此处可从《化学学报》浏览原始摘要信息 | |
| 点击此处可从《化学学报》下载免费的PDF全文 | |