X-ray emission spectroscopy and electronic structure of heterocyclic compounds 3. Pyrrole

The electronic structure of the pyrrole molecule has been investigated by X-ray emission spectroscopy. The NK and CK spectra have been recorded. The theoretical spectra were prepared on the basis of non-empirical calculations. The structure of the HOMO was investigated similarly. The particularly high resolution in the CK spectrum permitted the identification of the X-ray transitions from the upper orbitals to the atomic orbitals of carbon atoms in different positions relative to the nitrogen atom.For Communication 2, see [1].Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 10, pp. 1333–1338, October, 1993.In conclusion the authors express their great thanks to Professor D. S. Urch (Queen Mary College, London) for donation of the ONM crystal and to N. A. Osmakov (Institute for the Physics of Semiconductors, Siberian Branch, Russian Academy of Sciences, Novosibirsk) for help in carrying out the calculations.