Prediction and characterization of a chalcogen-hydride interaction with metal hybrids as an electron donor in F2CS-HM and F2CSe-HM (M = Li, Na, BeH, MgH, MgCH3) complexes

被引：31

作者：

Li, Qing-Zhong ^{[1
]}

Qi, Hui ^{[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：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 09期

基金：

中国国家自然科学基金;

关键词：

HYDROGEN-BOND; HALOGEN BOND; AB-INITIO; METHYL-GROUP; INTERMOLECULAR INTERACTIONS; REGULATING FUNCTION; DIHYDROGEN BOND; CL; COOPERATIVITY; BR;

D O I：

10.1039/c2cp23664h

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 novel type of sigma-hole bonding has been predicted and characterized in F2CS-HM and F2CSe-HM (M = Li, Na, BeH, MgH) complexes at the MP2/aug-cc-pVTZ level. This interaction, termed a chalcogen-hydride interaction, was analyzed in terms of geometric, energetic and spectroscopic features of the complexes. It exhibits similar properties to hydrogen bonding and halogen bonding. The methyl group in metal hydrides makes a positive contribution to the formation of chalcogen-hydride bonded complexes. In the F2CSe-HLi-OH2 complex, the chalcogen-hydride bonding shows synergetic effects with lithium bonding. These complexes have been analyzed with the atoms in molecules (AIM) theory and symmetry adapted perturbation theory (SAPT) method. The results show that the chalcogen-hydride bonding is dominated with an electrostatic interaction.

引用

页码：3025 / 3030

页数：6

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