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Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2017-12-11 , DOI: 10.1002/jcc.25125
Arpita Varadwaj 1, 2 , Pradeep R. Varadwaj 1, 2 , Koichi Yamashita 1, 2
Affiliation  

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•••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. © 2017 Wiley Periodicals, Inc.

中文翻译:

分子中不同卤素衍生物的正静电势表面是否吸引?喜欢吸引喜欢!

库仑定律指出,同电荷相斥,异类电荷相吸。然而,最近从理论上表明,当两个带相同电荷的导电球非常靠近时,它们几乎总是相互吸引。使用多尺度第一性原理计算,我们说明了几个分子间复合物的实际例子,这些复合物是由相互作用分子上相似或不同静电表面电位的正原子位点之间的吸引力的结果形成的。分子中原子的量子理论和对称性适应微扰理论的结果支持正位点之间的吸引力,将一系列 20 个二元复合物中的 F•••X (X = F, Cl, Br) 分子间相互作用表征为闭合-壳型,尽管分子静电表面电位方法没有(失败!)。发现具有 r−6 依赖性的分散,其中 r 是分离的平衡距离,是推动两个正位点吸引的唯一驱动力。© 2017 威利期刊公司。
更新日期:2017-12-11
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