A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds

被引：36

作者：

Bartashevich, Ekaterina ^{[1
]}

Tsirelson, Vladimir ^{[1
,2
,3
]}

机构：

[1] South Ural State Univ, Res & Educ Ctr Nanotechnol, 76 Lenin Ave, Chelyabinsk 454080, Russia

[2] South Ural State Univ, Dept Sci & Innovat, Chelyabinsk, Russia

[3] Mendeleev Univ Chem Technol, Dept Quantum Chem, 9 Miusskaya Sq, Moscow 125047, Russia

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2018年 / 39卷 / 10期

关键词：

electrostatic potential; potential acting on an electron in a molecule; non-covalent interactions; reduced density gradient; halogen bond; CHALCOGEN; DELOCALIZATION; DIFFRACTION;

D O I：

10.1002/jcc.25112

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This work considers the features of the electrostatic potential (ESP), and the potential acting on an electron in a molecule (PAEM) for the series of isolated dihalide molecules and for their molecular complexes. The joint analysis of these functions enriches the vision of atomic predispositions to the halogen bond formation and reveals details for their characterization. The account for the exchange-correlation interaction in PAEM retains the specific anisotropy of the ESP, which is commonly used for the halogen bonding explanation within sigma-hole concept. Along the halogen bonds, the curvatures of PAEM and ESP functions are opposite. Being jointly mapped on the closed isosurfaces of the reduced density gradient, placed between bound atoms, they are significantly differed from the side facing the halogen atom and from the side looking at the electron donor atom. (c) 2017 Wiley Periodicals, Inc.

引用

页码：573 / 580

页数：8