Electronic structure of monosubstituted benzenes and X-ray emission spectroscopy |
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| Authors: | Yumatov V D Salakhutdinov N F |
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| Institution: | (1) Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 3 prosp. Akad. Lavrent'eva, 630090 Novosibirsk, Russian Federation;(2) Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, 9 prosp. Akad. Lavrent'eva, 630090 Novosibirsk, Russian Federation |
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| Abstract: | The electronic structure of the benzaldehyde molecule has been studied by X-ray emission spectroscopy. The gas-phase O-K - and C-K-spectra of this compound have been obtained. MNDO quantum-chemical calculations have been carried out. The structure of the MO's of benzaldehyde has been compared with those of benzene and formaldehyde molecules. The character of the p -p interaction of the phenyl and formyl fragments has been considered. The contribution of the latter to the highest occupied molecular orbitals of the-system has been shown to be small.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1033–1037, June, 1994. |
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| Keywords: | X-ray emission benzaldehyde O-K - and C-K gif" alt="agr" align="BASELINE" BORDER="0">- and C-K-spectra" target="_blank">gif" alt="agr" align="BASELINE" BORDER="0">-spectra MNDO |
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