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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the Bonding of First-Row Transition Metal Cations to Guanine and Adenine Nucleobases
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On the Bonding of First-Row Transition Metal Cations to Guanine and Adenine Nucleobases

机译：关于首行过渡金属阳离子与鸟嘌呤和腺嘌呤核糖核酸键的结合

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摘要

The binding of first-row transition metal monocations(Sc~+-Cu~+)to N7 of guanine and N7 or N3 of adenine nucleobases has been analyzed using the hybrid B3LYP density functional theory(DFT)method.The nature of the bonding is mainly electrostatic,the electronic ground state being mainly determined by metal-ligand repulsion.M~+-guanine binding energies are 18-27 kcal/mol larger than those of M~+-adenine,the difference decreasing along the row.Decomposition analysis shows that differences between guanine and adenine mainly arise from Pauli repulsion and the deformation terms,which are larger for adenine.Metal cation affinity values at this level of calculation are in very good agreement with experimental data obtained by Rodgers et al.(J.Am.Chem.Soc.2002,124,2678)for adenine nucleobases.
机译：利用杂化B3LYP密度泛函理论（DFT）方法分析了第一行过渡金属单阳离子（Sc〜+ -Cu〜+）与鸟嘌呤N7和腺嘌呤核苷N7或N3的结合。主要是静电，电子基态主要由金属-配体排斥决定.M〜+-鸟嘌呤的结合能比M〜+-腺嘌呤的结合能大18-27 kcal / mol，其差沿行减小。鸟嘌呤和腺嘌呤之间的差异主要是由于Pauli斥力和形变项引起的，而腺嘌呤的变形项更大。在此计算水平下，金属阳离子亲和力值与Rodgers等人获得的实验数据非常吻合。 Chem.Soc.2002,124,2678）用于腺嘌呤核碱基。

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