Pnicogen-Hydride Interaction between FH2X (X = P and As) and HM (M = ZnH, BeH, MgH, Li, and Na)

被引：74

作者：

Li, Qing-Zhong ^{[1
]}

Li, Ran ^{[1
]}

Liu, Xiao-Feng ^{[1
]}

Li, Wen-Zuo ^{[1
]}

Cheng, Jian-Bo ^{[1
]}

机构：

[1] Yantai Univ, Sch Chem & Chem Engn, Lab Theoret & Computat Chem, Yantai 264005, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 10期

基金：

中国国家自然科学基金;

关键词：

CENTER-DOT-N; DIHYDROGEN-BOND; HYDROGEN-BOND; AB-INITIO; HALOGEN BOND; HOLE; WEAK; CL; BR; COMPLEXES;

D O I：

10.1021/jp211435b

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：

A pnicogen-hydride interaction has been predicted and characterized in FH2P-HM and FH2As-HM (M = ZnH, BeH, MgH, Li, and Na) complexes at the M22/aug-cc-pVTZ level. For the complexes analyzed here, P(As) and HM are treated as a Lewis acid and a Lewis base, respectively. This interaction is moderate or strong since, for the strongest interaction of the FH2As-HNa complex, the interaction energy amounts to -24.79 kcal/mol, and the binding distance is equal to about 1.7 angstrom, much less than the sum of the corresponding van der Waals radii. By comparison with some related systems, it is concluded that the pnicogen-hydride interactions are stronger than dihydrogen bonds and lithium hydride interactions. This interaction has been analyzed with natural bond orbitals, atoms in molecules, electron localization function, and symmetry adapted perturbation theory methods.

引用

页码：2547 / 2553

页数：7