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Journal of the Mexican Chemical Society

Print version ISSN 1870-249X


GHIASI, Reza  and  HAKIMYOON, Amir Hossein. Density Functional Theory Analysis of Borazyne Complexes of Ni(B3N3HnF2-n) (CO)2 (n = 0-2). J. Mex. Chem. Soc [online]. 2012, vol.56, n.2, pp.100-104. ISSN 1870-249X.

The electronic structure and properties of Ni(B3N3HnF2-n) (CO)2 (n = 0-2) complexes have been explored using hybrid density functional B3LYP theory. Calculations indicate B-fluorinated isomers are more stable, less polarizable, and harder than N-fluorinated isomers. The aromatic nature of the borazyne rings have been analyzed by nucleus independent chemical shift (NICS). The atoms in molecules (AIM) analysis indicates that Ni-Ccarbonyl bonds distance is well correlated with the electron density of critical point (ρrcp) in all species.

Keywords : Borazyne; borazyne complexes; aromaticity; nucleus-independent chemical shift (NICS); quantum theory atoms in molecules methodology (QTAIM).

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