Dihydrogen Bonding vs Metal-σ Interaction in Complexes between H2 and Metal Hydride

被引：29

作者：

Alkorta, Ibon ^{[1
]}

Elguero, Jose ^{[1
]}

Solimannejad, Mohammad ^{[2
]}

Grabowski, Slawomir J. ^{[3
,4
,5
]}

机构：

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

[2] Arak Univ, Fac Sci, Dept Chem, Quantum Chem Grp, Arak 3815688349, Iran

[3] Euskal Herriko Unibertsitatea, Kimika Fak, Donostia San Sebastian 20080, Euskadi, Spain

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

[5] Basque Fdn Sci, IKERBASQUE, Bilbao 48011, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 02期

关键词：

AB-INITIO CALCULATIONS; CENTER-DOT-O; HYDROGEN-BONDS; MOLECULAR-HYDROGEN; PROTON ACCEPTORS; COOPERATIVITY; STORAGE; ATOMS; NANOTUBES; ENERGIES;

D O I：

10.1021/jp1100544

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 complexes formed by hydrogen with metal hydrides (LiH, NaH, BeH2, MgH2, BH3, AlH3, Li2H2, Na2H2, Be2H4, and Mg2H4) have been theoretically studied at the MP2/aug-cc-pVTZ, MP2/aug-cc-pVQZ and CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVTZ levels of theory. The hydrogen molecule can act as a Lewis acid or base. In the first case, a dihydrogen bonded complex is obtained and in the second an interaction between the sigma-bond of the hydrogen molecule and an empty orbital of the metal atoms is found. Quantum theory of atoms in molecules and natural bond orbitals methods have been applied to analyze the intermolecular interactions. Additionally, the cooperativity effects are analyzed for selected complexes with two H-2 molecules where both kinds of interactions exist simultaneously.

引用

页码：201 / 210

页数：10

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