The hydrolysis process of the cis-dichloro(ethylenediamine)platinum(II): A theoretical study
The hydrolysis process of the cis-dichloro(ethylenediamine)platinum(II): A theoretical study
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DOI：
10.1063/1.1573177
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发表时间：
2003-05
影响因子：
4.4
通讯作者：
L. A. S. Costa;W. Rocha;W. B. Almeida;H. Santos
中科院分区：
文献类型：
--
作者：
L. A. S. Costa;W. Rocha;W. B. Almeida;H. Santos
在Hartree-Fock、密度泛函理论和二阶Moller-Plesset微扰理论水平上对顺铂类似物cis-dichloro（ethylenediamine）platinum（II）（cis-DEP）的水解过程进行了理论研究.对第一步和第二步水解的气相势能面上的固定点进行了充分优化和表征。对于第一次水合过程，气相结果与实验数据符合得令人满意。然而，为了重现所观察到的第二水解步骤的速率常数，必须包括溶剂效应。的结构和能量特性是类似的母体化合物顺铂，显示顺式-DEP类似物应被视为一个潜在的药物，其水解过程中发现的值。
The hydrolysis process of the cisplatin analog cis-dichloro(ethylenediamine)platinum(II) (cis-DEP) was theoretically investigated at the Hartree–Fock, density functional theory and the second order Moller–Plesset perturbation theory levels of calculation. The stationary points on the gas phase potential energy surface for the first and second hydrolysis steps were fully optimized and characterized. For the first aquation process the gas phase results are in satisfactory agreement with the experimental data. However in order to reproduce the observed rate constant for the second hydrolysis step it is essential to include the solvent effect. The structures and energetic properties are similar to the values found for the parent compound cisplatin, showing that the cis-DEP analog should be considered as a potential drug concerning its hydrolysis process.