Theoretical investigation of the structure and properties of H2B=NH2...Mn+, HB≡NH...Mn+, and Borazine...Mn+ complexes (M = Alkaline and Earth Alkaline Metals)

The nature of H 2 B=NH 2 ...M n + , HB=NH...M n + , and Borazine...M n + interactions were studied with ab-initio calculations. The interaction energies were calculated at B3LYP/6-31G( d, p ) level. The calculations suggest that the size and charge of cation are two influential factors that affect t...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2011, Vol.85 (12)
Main Author: Ghiasi, Reza
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Physical Chemistry
Structure of Matter and Quantum Chemistry
Online Access:Get full text
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Summary:The nature of H 2 B=NH 2 ...M n + , HB=NH...M n + , and Borazine...M n + interactions were studied with ab-initio calculations. The interaction energies were calculated at B3LYP/6-31G( d, p ) level. The calculations suggest that the size and charge of cation are two influential factors that affect the nature of interaction. The theory of atoms in molecules (AIM) and natural bond orbital (NBO) analysis of complexes indicate that the variation of densities and the extent of charge shifts upon complexation correlate well with the obtained interaction energies.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024411120272