The formation of hydride bonds in cationic complexes of nBeH2•••mX with n=1 or 2, m=1 or 2 and X = Li+ or Na+

Abstract

Through the BH and HLYP/6-31G(d,p) calculations, the optimized geometries and topological parameters of the BeH2∙∙∙Na+, BeH2∙∙∙Li+, 2BeH2∙∙∙Na+, BeH2∙∙∙2Na+, 2BeH2∙∙∙Li+ and BeH2∙∙∙2Li+ cationic complexes were obtained. One or two hydride bonds formed simultaneously on the same hydride center. The analysis of the infrared spectra revealed the existence of red-shifts and blue-shifts on the BeH bonds, whose effects are not in line with the intermolecular interaction strength determined by means of the supermolecule approach. The QTAIM calculations were developed to measure the charge density concentration on the H∙∙∙Na+ and H∙∙∙Li+ hydride bonds. Moreover, the covalent character of these interactions interpreted on the basis of the ratio between kinetic and potential electronic energies was also examined.

Keywords

• hydride bonds
• infrared
• QTAIM