X-ray emission spectroscopy and electronic structure of heterocyclic compounds. 1. Furan

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.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 12, pp. 1631–1635, December, 1991.