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Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X


GHIASI, Reza  y  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.

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

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