TY - JOUR ID - 7206 TI - The Study of Substituent Effect on Osmabenzene Complexes JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Ghiasi, Reza AU - Ahmadi, Roya AD - Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Islamic Azad University,Tehran, Iran AD - Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, T ehran,Iran Y1 - 2014 PY - 2014 VL - 1 IS - 1 SP - 30 EP - 40 KW - Osmabenzene KW - substituent effect KW - DFT calculations KW - (QTAIM) KW - (NICS) DO - 10.22034/ijnc.2014.7206 N2 - The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para 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 UR - https://www.ijnc.ir/article_7206.html L1 - https://www.ijnc.ir/article_7206_3104d51c63f7cbc6af6c5178fabd9855.pdf ER -