| A Density Functional Study on the Hydrolysis Process of Non-classical Transplatin（Ⅱ） with Two Same Planar Heterocycle Amines |
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| 引用本文： | 袁庆辉,周立新.A Density Functional Study on the Hydrolysis Process of Non-classical Transplatin（Ⅱ） with Two Same Planar Heterocycle Amines[J].中国化学,2007,25(11):1604-1611. |
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| 作者姓名： | 袁庆辉 周立新 |
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| 作者单位： | Department of Chemistry, Jinan University, Guangzhou, Guangdong 510632, China |
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| 基金项目： | Project supported by the Science Foundation of Jinan University （No. 639）. |
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| 摘 要： | In the present work, the hydrolysis process of non-classical transplatin（Ⅱ） with two same planar heterocycle amines has been studied using hybrid density functional theory （B3LYP） and IEF-PCM solvation models. Optimizations were performed at the B3LYP level using a combined basis set of （LanL2DZ＋6-31 ＋G（d,p）） with single-point energy evaluations using the B3LYP/6-31 ＋ ＋G（3df,2pd） approach in vacuo and in aqueous solution. For the obtained structures of reactants, intermediates, transition states, and products, both thermodynamic （reaction energies and Gibbs energies） and kinetic （reaction barriers） characteristics were estimated. In comparison with cisplatin, decreased activation energies were obtained. The result implies that the non-classical transplatin with two same planar heterocycle amines increases the equatorial steric effect and lowers reaction barriers, which may assist in designing novel Pt-based anticancer drugs.
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| 关 键 词： | 水解 杂环 胺 跃迁态 |
| 修稿时间： | 2007-03-30 |
A Density Functional Study on the Hydrolysis Process of Non-classical Transplatin(II) with Two Same Planar Heterocycle Amines |
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| YUAN, Qing-Hui ZHOU, Li-Xin.A Density Functional Study on the Hydrolysis Process of Non-classical Transplatin(II) with Two Same Planar Heterocycle Amines[J].Chinese Journal of Chemistry,2007,25(11):1604-1611. |
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| Authors: | YUAN Qing-Hui ZHOU Li-Xin |
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| Institution: | Department of Chemistry, Jinan University, Guangzhou, Guangdong 510632, China |
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| Abstract: | In the present work, the hydrolysis process of non-classical transplatin(II) with two same planar heterocycle amines has been studied using hybrid density functional theory (B3LYP) and IEF-PCM solvation models. Optimizations were performed at the B3LYP level using a combined basis set of (LanL2DZ+6-31+G(d,p)) with single-point energy evaluations using the B3LYP/6-31++G(3df,2pd) approach in vacuo and in aqueous solution. For the obtained structures of reactants, intermediates, transition states, and products, both thermodynamic (reaction energies and Gibbs energies) and kinetic (reaction barriers) characteristics were estimated. In comparison with cisplatin, decreased activation energies were obtained. The result implies that the non-classical transplatin with two same planar heterocycle amines increases the equatorial steric effect and lowers reaction barriers, which may assist in designing novel Pt-based anticancer drugs. |
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| Keywords: | hydrolysis DFT non-classical transplatin planar heterocycle transition state |
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