期刊
DALTON TRANSACTIONS
卷 40, 期 42, 页码 11125-11130出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1dt10703h
关键词
-
资金
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan [477-22018016, 2006-21107511, 20550013]
The ligand exchange process of cis-platin in aqueous solution was studied using RISM-SCF-SEDD (reference interaction site model-self-consistent field with spatial electron density distribution) method, a hybrid approach of quantum chemistry and statistical mechanics. The analytical nature of RISM theory enables us to compute accurate reaction free energy in aqueous solution based on CCSD(T), together with the microscopic solvation structure around the complex. We found that the solvation effect is indispensable to promote the dissociation of the chloride anion from the complex.
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