The Study of Substituent effect on Osmabenzene complexes

The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1 pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH ,OH, NH , CN, NO , CHO, and COOH. Basic measures of aromatic character were derived from the structure and nucleus-independent chemical shift (NICS). The NICS calculations indicate a correlation between NICS(1.5) and the hardness in all species. Quantum theory of atoms in molecule analysis (QTAIM) indicates a correlation between p(Os-C) bonds and the electron density of bond critical point in all species.

Keywords:

Osmabenzene , substituent effect , DFT calculations , (QTAIM) , (NICS)