Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems

被引：72

作者：

Alkorta, Ibon ^{[1
]}

Elguero, Jose ^{[1
]}

Grabowski, Slawomir J. ^{[2
,3
,4
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

[2] Univ Basque Country, Kimika Fak, Donostia San Sebastian 20080, Euskadi, Spain

[3] DIPC, Donostia San Sebastian 20080, Euskadi, Spain

[4] Ikerbasque, Basque Fdn Sci, Bilbao 48011, Spain

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 05期

关键词：

CENTER-DOT-N; ENERGY DECOMPOSITION ANALYSIS; SIGMA-HOLE BOND; CORRELATED MOLECULAR CALCULATIONS; ELECTRON-DENSITY DISTRIBUTION; GAUSSIAN-BASIS SETS; AB-INITIO; Y X; HALOGEN; ATOMS;

D O I：

10.1039/c4cp04840g

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：

The charge-assisted complexes between PH3X+ and PH2X have been analyzed. MP2/aug'-cc-pVTZ calculations were performed and the results were supported by the Quantum Theory of Atoms in Molecules approach and the Natural Bond Orbitals method. It was found that three different configurations could be formed, i.e. those linked through a P...P or a P...X pnicogen bond and those linked through a P-H...P hydrogen bond. The P...P configurations are the most stable ones corresponding to the strongest interactions; for all complexes the P...P configuration exists, while the P...X and P-H...P ones are present only for some of them. Different relations between the parameters were found, especially for the P...P interactions where there are correlations between the P...P distance and the electron density at the P...P bond critical point (rho PP) as well as between rho PP and the charge transfer energy.

引用

页码：3261 / 3272

页数：12

共 118 条

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