The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength

被引：14

作者：

Chakalov, Edem R. ^{[1
]}

Tupikina, Elena Yu ^{[1
]}

Ivanov, Daniil M. ^{[1
]}

Bartashevich, Ekaterina, V ^{[2
]}

Tolstoy, Peter M. ^{[1
]}

机构：

[1] St Petersburg State Univ, Inst Chem, St Petersburg 198504, Russia

[2] South Ural State Univ, Chem Dept, Chelyabinsk 454080, Russia

来源：

MOLECULES | 2022年 / 27卷 / 15期

基金：

俄罗斯科学基金会;

关键词：

halogen bond; QTAIM; electron density; electrostatic potential; interaction energy; bond strength; density functional theory; phosphine oxide; P-31; NMR; CHEMICAL DEFORMATION DENSITIES; ZETA VALENCE QUALITY; CENTER-DOT-F; INTERMOLECULAR INTERACTION; NONCOVALENT INTERACTIONS; TOPOLOGICAL ANALYSIS; CHARGE-DENSITY; TRIPLE-ZETA; COMPLEXES; ACIDITY;

D O I：

10.3390/molecules27154848

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

In this study, we present results of a detailed topological analysis of electron density (ED) of 145 halogen-bonded complexes formed by various fluorine-, chlorine-, bromine-, and iodine-containing compounds with trimethylphosphine oxide, Me3PO. To characterize the halogen bond (XB) strength, we used the complexation enthalpy, the interatomic distance between oxygen and halogen, as well as the typical set of electron density properties at the bond critical points calculated at B3LYP/jorge-ATZP level of theory. We show for the first time that it is possible to predict the XB strength based on the distance between the minima of ED and molecular electrostatic potential (ESP) along the XB path. The gap between ED and ESP minima exponentially depends on local electronic kinetic energy density at the bond critical point and tends to be a common limiting value for the strongest halogen bond.

引用

页数：13

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