The Study of Substituent Effect on Osmabenzene Complexes

Abstract

The electronic structure and properties of the osmaabenzenes and <em>para</em> substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in <em>para</em> substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH₃,OH, NH₂,CN, NO₂, 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 r(Os-C) bonds and the electron density of bond critical point in all species