| 铂配位的腺嘌呤质子化的理论研究 |
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| 引用本文： | 和芹,周立新,章志强.铂配位的腺嘌呤质子化的理论研究[J].中国化学,2005,23(10):1355-1360. |
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| 作者姓名： | 和芹 周立新 章志强 |
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| 作者单位： | [1]Department of Chemistry, Jinan University, Guangzhou, Guangdong 510632, China [2]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China |
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| 基金项目： | Project supported by Science Foundation of Jinan University （No. 639）. |
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| 摘 要： | 用量子化学从头算研究一系列平面四方金属配体作用于腺嘌呤N7位点对其质子化的影响。计算结果表明气相中，配合物质子化能力主要受长程静电效应影响，不同金属离子的影响差别甚微。综合考虑极性溶剂影响后长程静电效应影响显著降低。NBO电荷布居分析表明质子化位点电子云密度的变化直接影响该位点质子化能力。
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| 关 键 词： | 腺嘌呤 铂酸盐 质子化作用 溶解性 核酸 |
| 收稿时间： | 2004-09-13 |
| 修稿时间： | 2004-09-132005-06-02 |
Theoretical Study on the Protonation of Platinated Adenine |
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| He Qin;Zhou LiXin;Tong ZhiJiang.Theoretical Study on the Protonation of Platinated Adenine[J].Chinese Journal of Chemistry,2005,23(10):1355-1360. |
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| Authors: | He Qin;Zhou LiXin;Tong ZhiJiang |
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| Abstract: | The influence of a series of square planar metal adducts on the protonation ability of adenine has been investigated using ab initio calculation. The results showed that the protonation ability was mainly influenced by the long-range electrostatic effect in gas phase, no strong influence of different metals has been detected for the system studied, and the solvent effect calculations showed that the polar solvent could efficiently compensate for the long-range electrostatic effect dominant in gas phase. The NBO population analysis indicated that the protonation ability was mainly affected by changes of the electron density on selected atoms. |
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| Keywords: | Pt(II)/Pd(II)/Ni(II) adenine protonation ab initio calculation |
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