Specific features of the extra strong intermolecular hydrogen bonds in crystals: Insights from the theoretical charge density analysis

被引：19

作者：

Vener, M. V. ^{[1
]}

Levina, E. O. ^{[1
]}

Astakhov, A. A. ^{[1
]}

Tsirelson, V. G. ^{[1
]}

机构：

[1] Mendeleev Univ Chem Technol, Dept Quantum Chem, Moscow 125047, Russia

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 638卷

基金：

俄罗斯基础研究基金会;

关键词：

EXPERIMENTAL ELECTRON-DENSITY; INTERACTION ENERGY; DYNAMICS; QTAIM; DFT; COCRYSTALS; COMPLEXES; FRAGMENT; H5O2+;

D O I：

10.1016/j.cplett.2015.08.053

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Specific features of extra strong intermolecular hydrogen bonds (H-bonds) are the electron density varying from 0.12 to 0.19 a.u. and the negative Laplacian values at the bond critical point. The Kirzhnitz approximation, widely used for estimation of the kinetic energy density from the crystalline electron density, leads to rather large errors (similar to 15%) for these bonds. The border between the extra strong and strong H-bonds locates at the O center dot center dot center dot O distance around 2.45 angstrom for crystals with the quasi-linear O-H center dot center dot center dot O moiety. The simple dependence between the H-bond energy and the O center dot center dot center dot O distance is suggested. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：233 / 236

页数：4

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