Abstract
The electronic structure of the benzaldehyde molecule has been studied by X-ray emission spectroscopy. The gas-phase O-Kα- and C-Kα-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 pπ-pπ interaction of the phenyl and formyl fragments has been considered. The contribution of the latter to the highest occupied molecular orbitals of theπ-system has been shown to be small.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1033–1037, June, 1994.
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Yumatov, V.D., Salakhutdinov, N.F. Electronic structure of monosubstituted benzenes and X-ray emission spectroscopy. Russ Chem Bull 43, 968–972 (1994). https://doi.org/10.1007/BF01558059
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DOI: https://doi.org/10.1007/BF01558059