COMPUTATIONAL STUDY OF OSMABENZYNE: THE SOLVENT EFFECTS ON THE STRUCTURE AND SPECTROSCOPIC PROPERTIES (IR, NMR)
F. Zafarnia1, R. Ghiasi2, S. Jamehbozorgi3
1Department of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, Iran
2Department of Chemistry, East Tehran Branch, Qiam Dasht, Islamic Azad University, Tehran, Iran
rezaghiasi1353@yahoo.com
3Department of Chemistry, Faculty of Science, Hamedan Branch, Islamic Azad University, Hamedan, Iran
Ключевые слова: metallabenzyne, osmabenzyne, H NMR chemical shift
, solvent effect, infrared spectrum
Страницы: 1364-1370
Аннотация
In this article, the structural, electronic, and spectroscopic properties of osmabenzyne Os{ºCC(SiMe3)=C(CH3)C(SiMe3)=CH}Cl2(PPh3)2 are explored in the gas phase and five solvents. The effects of solvents on the structural parameters, frontier orbital energies, and spectroscopic parameters of the complex are elucidated using the polarizable continuum model. The wavenumbers of selected IR-active vibrations in different solvents are obtained and correlated with the Kirkwood-Bauer-Magat equation. In addition, thermodynamic parameters of solvation are calculated for the complex. 1H and 13C NMR chemical shifts are estimated using the gauge-invariant atomic orbital method.
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