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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Simple charge-transfer model for metallic complexes
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Simple charge-transfer model for metallic complexes

机译：金属络合物的简单电荷转移模型

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In the chemistry of metallic complexes, two important concepts have been used to rationalize the recognition and selectivity of a host by a guest: preorganization and complementarity. Both of these concepts stem from geometrical features. Less explored in the literature has been the interactional complementarity, where mainly the electronic factors in the intermolecular forces are involved. Because the charge transfer between a species rich in electrons (ligand) and another deficient in them (cation) is one of the main intermolecular factors that control the binding energies in metallic complexes, for such systems, we propose a simple model based on density functional theory. We define an interactional energy in which the geometrical energy changes are subtracted from the binding energies and just the electronic factors are taken into account. The model is tested for the complexation between bidentate and cyclic ligands and Ca, Pb, and Hg metal dications. The charge-transfer energy described by our model fits nicely with the interactional energy. Thus, when the geometrical changes do not contribute in a significant way to the complexation energy, the interactional energy is dominated by charge-transfer effects.
机译：在金属络合物的化学中，已使用两个重要的概念来合理化客人对宿主的识别和选择性：预组织和互补性。这两个概念都源于几何特征。文献中很少探讨相互作用的互补性，其中主要涉及分子间力中的电子因素。因为在一个富含电子的物种（配体）和另一个缺乏电子的物种（阳离子）之间的电荷转移是控制金属络合物中结合能的主要分子间因素之一，因此对于此类系统，我们提出了一个基于密度泛函的简单模型理论。我们定义了一种相互作用能，其中从结合能中减去几何能的变化，仅考虑电子因素。测试了该模型的二齿和环状配体与Ca，Pb和Hg金属指示剂之间的络合物。我们的模型所描述的电荷转移能量与相互作用能非常吻合。因此，当几何变化对配位能没有显着贡献时，相互作用能受电荷转移作用的支配。

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