期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 901, 期 1-3, 页码 137-144出版社
ELSEVIER
DOI: 10.1016/j.theochem.2009.01.011
关键词
Ru(III) complex; TzNAMI; Hydrolysis; DFT; CPCM
资金
- National Natural Science Foundation of China
- Natural Science Foundation of Guangdong Province of China
The hydrolysis process of Ru(III) complex [TzH][trans-RuCl4(DMSO)(Tz)]center dot(DMSO) (TzNAMI), a potential antitumor complex similar to the well-known antitumor agent NAMI-A, has been investigated by using density functional theory (DFT) method, and the solution effect was also considered and calculated by conductor-like polarizable Calculation model (CPCM). The structural characteristics and the detailed energy profiles for the hydrolysis processes of this complex have been obtained. The analysis of thermodynamic and kinetic characteristics of hydrolysis reaction suggests the following: for the 1st hydrolysis step, the complex TzNAMI with thiazole ligand has slightly lower hydrolysis rate than NAMI-A with imidazole ligands, and Such a calculated result is in good agreement with experimental one and reasonably explained in theory. For the 2nd hydrolysis step, the formation of cis-diaqua species is thermodynamically preferred to that of trans isomer. In addition, based on the analysis of electronic characteristics of species in the hydrolysis process, the trend in nucleophilic attack abilities (A) of hydrolysis products by pertinent biomolecules is revealed. (C) 2009 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