Density Functional Theory Analysis of Borazyne Complexes of Ni(B3N3HnF2-n) (CO)2 (n = 0-2)
DOI:
https://doi.org/10.29356/jmcs.v56i2.304Keywords:
Borazyne, borazyne complexes, aromaticity, nucleus-independent chemical shift (NICS), quantum theory atoms in molecules methodology (QTAIM)Abstract
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 speciesDownloads
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Published
2017-10-12
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