Substituent Effect in para Substituted Osmabenzene Complexes
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| Format: | Artículo científico |
| Sprache: | en |
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Sociedad Química de México
2013
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| _version_ | 1876440934195920896 |
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| author | Reza Ghiasi |
| author_facet | Reza Ghiasi |
| contents | Substituent Effect in para Substituted Osmabenzene Complexes Reza Ghiasi Allieh Boshak Multidisciplinaria (Ciencias Naturales y Exactas) nucleus Osmabenzene DFT calculations substituent effect independent chemical shift 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. 2013 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47527412002 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.57 |
| format | Artículo científico |
| id | redalyc_47527412002 |
| institution | Redalyc |
| language | en |
| publishDate | 2013 |
| publisher | Sociedad Química de México |
| spellingShingle | Substituent Effect in para Substituted Osmabenzene Complexes Reza Ghiasi Multidisciplinaria (Ciencias Naturales y Exactas) nucleus Osmabenzene DFT calculations substituent effect independent chemical shift Substituent Effect in para Substituted Osmabenzene Complexes Reza Ghiasi Allieh Boshak Multidisciplinaria (Ciencias Naturales y Exactas) nucleus Osmabenzene DFT calculations substituent effect independent chemical shift 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. 2013 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47527412002 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.57 |
| title | Substituent Effect in para Substituted Osmabenzene Complexes |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) nucleus Osmabenzene DFT calculations substituent effect independent chemical shift |
| url | https://www.redalyc.org/articulo.oa?id=47527412002 |