Substituent Effect in para Substituted Osmabenzene Complexes

Authors

  • Reza Ghiasi Islamic Azad University
  • Allieh Boshak Islamic Azad University

DOI:

https://doi.org/10.29356/jmcs.v57i1.229

Abstract

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.

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Author Biographies

Reza Ghiasi, Islamic Azad University

Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Tehran

Allieh Boshak, Islamic Azad University

Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Tehran

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Published

2017-10-12

Issue

Section

Regular Articles