The Study of Substituent Effect on Osmabenzene Complexes
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 hav...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Iranian Chemical Science and Technologies Association
2014-01-01
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| Series: | International Journal of New Chemistry |
| Subjects: | |
| Online Access: | http://www.ijnc.ir/article_7206_3104d51c63f7cbc6af6c5178fabd9855.pdf |
| Summary: | 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, CH<sub>3</sub>,OH, NH<sub>2</sub>,CN, NO<sub>2</sub>, 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 |
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| ISSN: | 2645-7237 2383-188X |