Abstract

GHIASI, Reza  and  BOSHAK, Allieh. Substituent Effect in para Substituted Osmabenzene Complexes. J. Mex. Chem. Soc [online]. 2013, vol.57, n.1, pp.08-15. ISSN 1870-249X.

The electronic structure and properties of the osmabenzene and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. The substituent effects of F, CH₃, OH, CN, NO₂, CHO and COOH in para osmabenzenes complexes were studied. Basic measures of aromatic character were derived from the structure and nucleus-independent chemical shift (NICS). Quantum theory of atoms in molecules analysis (QTAIM) indicates a correlation between ρ(Os-C) bonds and the electron density of bond critical point in all species.

Keywords : Osmabenzene; substituent effect; DFT calculations; quantum theory of atoms in molecules; nucleus-independent chemical shift.

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