National Changhua University of Education Institutional Repository : Item 987654321/10055
English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 6507/11669
造访人次 : 30012187      在线人数 : 333
RC Version 3.2 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
搜寻范围 进阶搜寻

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://ir.ncue.edu.tw/ir/handle/987654321/10055

题名: Theoretical Studies of the Hydrolysis of the Methyl Phosphate Anion
作者: Hu, Ching-Han;Brinck, T.
贡献者: 化學系
日期: 1999-06
上传时间: 2012-05-03T06:16:52Z
出版者: American Chemical Society
摘要: The mechanism for the hydrolysis of the methyl phosphate anion was studied using high-level ab initio and density functional theory methods. Starting from the molecular species CH3OPO3H-, CH3OPO3H-�(H2O), and CH3OPO3H-�(H2O)2, gas phase reaction coordinates of the proposed mechanisms were followed. Solvation free energies were evaluated using the polarizable continuum model (PCM) at the stationary point geometries. The dissociative mechanism, which involves the formation of a metaphosphate ion (PO3-), is found to be more favorable than the associative mechanism, which involves a pentacoordinated intermediate, both in the gas phase and in aqueous solution. In the dissociative mechanism, the first step is rate determining. The computed free energy of activation in solution is within 1.7 kcal/mol of the experimentally determined activation free energy for hydrolysis. The first step and the second step in the dissociative mechanism are each shown to proceed via a six-centered water-assisted transition state.
關聯: J. Phys. Chem. A, 103(27): 5379-5386
显示于类别:[化學系] 期刊論文

文件中的档案:

档案 大小格式浏览次数
index.html0KbHTML636检视/开启


在NCUEIR中所有的数据项都受到原著作权保护.

 

DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library IR team Copyright ©   - 回馈