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首页> 外文期刊>Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological >Do Surfaces of Positive Electrostatic Potential on Different Halogen Derivatives in Molecules Attract? Like Attracting Like!
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Do Surfaces of Positive Electrostatic Potential on Different Halogen Derivatives in Molecules Attract? Like Attracting Like!

机译：分子中不同卤素衍生物的正静电电位的表面是否吸引？ 喜欢吸引象如一样！

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摘要

Coulomb's law states that like charges repel, and unlike charges attract. However, it has recently been theoretically revealed that two similarly charged conducting spheres will almost always attract each other when both are in close proximity. Using multiscale first principles calculations, we illustrate practical examples of several intermolecular complexes that are formed by the consequences of attraction between positive atomic sites of similar or dissimilar electrostatic surface potential on interacting molecules. The results of the quantum theory of atoms in molecules and symmetry adapted perturbation theory support the attraction between the positive sites, characterizing the F center dot center dot center dot X (X=F, Cl, Br) intermolecular interactions in a series of 20 binary complexes as closed-shell type, although the molecular electrostatic surface potential approach does not (a failure!). Dispersion that has an r(-6) dependence, where r is the equilibrium distance of separation, is found to be the sole driving force pushing the two positive sites to attract. (C) 2017 Wiley Periodicals, Inc.
机译：库仑的法律规定，像收费一样，与收费吸引。然而，最近理论上已经揭示了两个类似电荷的导电球几乎总是彼此吸引，当两者都很接近。使用多尺度的第一原理计算，我们说明了几种分子间复合物的实际实例，这些分子复合物通过在相互作用分子上的相似或异常的静电表面电位的阳性原子位点之间的吸引的后果形成。分子中原子的量子原子学的结果适应扰动理论支持阳性位点之间的吸引力，其特征在于在一系列20二进制中的分子间相互作用的F中心点中心点中心点x（x = f，cl，br）分子间相互作用复合物作为闭式壳类型，尽管分子静电表面潜在方法没有（发生故障！）。发现具有R（-6）依赖性的分散，其中R是分离的平衡距离，是推动两个正位置吸引的唯一驱动力。 （c）2017 Wiley期刊，Inc。

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