鸟嘌呤四聚体与金属离子相互作用。电子密度的AIM拓扑分析

PhysChemComm Pub Date : 2003-01-17 DOI:10.1039/B210911E

G. Louit, A. Hocquet, M. Ghomi, M. Meyer, J. Sühnel

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引用次数: 28

摘要

采用基于密度泛函计算的电子密度AIM拓扑分析方法，研究了鸟嘌呤四聚体与各种碱土、碱土和过渡金属离子的相互作用。金属离子与配体的相互作用用电子密度的拉普拉斯函数、哈密顿动能密度和拉格朗日动能密度进行了表征。讨论了金属离子-配体相互作用对四体氢键的影响。

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Guanine tetrads interacting with metal ions. An AIM topological analysis of the electronic density

The interaction of guanine tetrads with various alkaline, alkaline earth and transition metal ions has been studied by means of an AIM topological analysis of the electronic density based on density functional calculations. The interaction between metal ion and ligand has been characterized in terms of the Laplacian of the electronic density, the Hamiltonian kinetic energy density and the Lagrangian kinetic energy density. The influence of the metal ion–ligand interaction on tetrad hydrogen bonding is also discussed.

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PhysChemComm

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