期刊
CHEMICAL PHYSICS LETTERS
卷 387, 期 1-3, 页码 182-187出版社
ELSEVIER
DOI: 10.1016/j.cplett.2004.02.001
关键词
-
The present Letter describes a systematic analysis of the solvent effect on the hydrolysis process of an important cisplatin analogue (cis-DEP). Self-consistent reaction field continuum models were used to include the solvent effect at the HF, DFT and MP2 levels of theory. A disagreement between the gas phase calculated (k(2) = 1.92 x 10(-11) M-1 s(-1)) and experimental (k(2) = 4.4 x 10(-5) M-1 s(-1)) rate constant for the second aquation reaction of cis-DEP was recently reported by us. The value calculated in aqueous solution at the PCM-MP2 level was 2.87 x 10(-5) M-1 s(-1) in perfect accordance with experiment. Calculations using spherical cavity SCRF model require inclusion of high order multipole terms (up to octupole). (C) 2004 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据