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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational Study on the Stacking Interaction in Catechol Complexes
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Computational Study on the Stacking Interaction in Catechol Complexes

机译：邻苯二酚配合物堆积相互作用的计算研究

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摘要

The stability and electron density topology of catechol complexes (dimers and tetramer) were studied using the MPW1B95 functional. The QTAIM analysis shows that both dimers (face to face and C-H/π one) display a different electronic origin. The formation of the former is accompanied by a significant change in the values of atomic electron dipole and quadrupole components, flattening the most diffuse part of the electron density distribution toward the molecular plane. A small electron population transfer is observed between catechol monomers connected by C-H/π interactions, whose QTAIM characterization does not differ from that of a weak hydrogen bond. Cooperative effects in the tetramer on binding energies are small and negligible for bond properties and charge transfer. Nevertheless, they are significant on atomic electron populations.
机译：使用MPW1B95功能研究了邻苯二酚配合物（二聚体和四聚体）的稳定性和电子密度拓扑。 QTAIM分析表明，两个二聚体（面对面和C-H /π一个）显示不同的电子起源。前者的形成伴随着原子电子偶极子和四极子分量值的显着变化，使电子密度分布的最扩散部分向分子平面展平。在通过C-H /π相互作用连接的邻苯二酚单体之间观察到小的电子种群转移，其QTAIM表征与弱氢键没有区别。四聚体对结合能的协同作用很小，并且对于键合性质和电荷转移而言可以忽略不计。然而，它们对原子电子种群很重要。

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