Theoretical insights into the properties of the borazine×××X– complexes (X– = H, F, Cl, CN, NC or NCO)

The character of the NH×××X- (X- = H, F, Cl, CN, NC or NCO) in-teractions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The “atoms in m...

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Bibliographic Details
Published in:Journal of the Serbian Chemical Society 2009-09, Vol.74 (10), p.1105-1111
Main Author: REZA GHIASI
Format: Article
Language:English
Subjects:
AIM methodology
borazine
borazine complexes
interaction energy
NBO
Online Access:Get full text
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Summary:The character of the NH×××X- (X- = H, F, Cl, CN, NC or NCO) in-teractions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The “atoms in molecules” methodology was used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. Natural bond orbital (NBO) analysis demonstrated the charge transfer in the study of the nature of the intermolecular interactions. The aromaticity of these compounds was predicted in light of the nucleus-independent chemical shift (NICS).
ISSN:0352-5139