Theoretical study of dihydrogen bonds between (XH)2, X = Li, Na, BeH, and MgH, and weak hydrogen bond donors (HCN, HNC, and HCCH)

被引：87

作者：

Alkorta, Ibon

Zborowski, Krzysztof

Elguero, Jose

Solimannejad, Mohammad

机构：

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

[2] Arak Univ, Dept Chem, Quantum Chem Grp, Arak 38156879, Iran

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 34期

关键词：

D O I：

10.1021/jp061481x

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 dihydrogen-bonded (DHB) complexes formed by (XH)(2), with X = Li, Na, BeH, and MgH, with one, two, and four protonic molecules (HCN, HNC, and HCCH) have been studied. These complexes have been compared to those of the XH monomers with the same hydrogen bond donor molecules. The energetic results have been rationalized based on the electrostatic potential of the isolated hydridic systems. The electron density properties have been analyzed within the AIM methodology, both at the bond critical points and the integrated values at the atomic basins. Exponential relationships between several properties calculated at the bond critical points (rho, del(2)rho, lambda(i), G, and V) and variation of integrated properties (energy, charge, and volume) vs the DHB distance have been obtained.

引用

页码：10279 / 10286

页数：8

共 19 条

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