Abstract
The electronic structure of the furan molecule was investigated by x-ray spectroscopy. A quantum-chemical calculation (ab initio) was undertaken, and the results were compared with the experimental data. The interpretation of the x-ray spectra of the molecule, the carbon atoms of which have a different energy position for the 1s levels, is discussed in detail. The electronic transitions from the MO to these core levels are clearly recorded in the carbon x-ray spectrum. It was shown experimentally that the HOMO is an orbital in which the electron density is localized at the carbon atoms.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 12, pp. 1631–1635, December, 1991.
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Yumatov, V.D., Murakhtanov, V.V., Okotrub, A.V. et al. X-ray emission spectroscopy and electronic structure of heterocyclic compounds. 1. Furan. Chem Heterocycl Compd 27, 1308–1312 (1991). https://doi.org/10.1007/BF00515574
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DOI: https://doi.org/10.1007/BF00515574