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Theoretical investigation of photoelectron spectra of furan, pyrrole, thiophene, and selenole

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Chemistry of Heterocyclic Compounds Aims and scope

The ionization spectra of furan, pyrrole, thiophene, and selenophene have been calculated within the framework of the nonempirical quantum-chemical method with the Green's one-particle function in the approximation of the third order algebraic diagram construction [ADC(3)]. The calculated energies and the intensity of vertical transitions pertaining to the ionization of outer and inner shells are compared with the newest experimental data. The good agreement of theoretical and experimental results enabled a detailed assignment and interpretation of the observed photoelectron spectra to be carried out. Problems of disturbing the picture of orbital ionization are considered; the mechanism of formation of low-lying photoelectron satellites is explained. Certain general rules and trends of the behavior of the spectra of the systems studied are considered.

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Authors and Affiliations

  1. Irkutsk State University, Irkutsk, 664003, Russia

    A. B. Trofimov, I. L. Zaitseva, T. E. Moskovskaya & N. M. Vitkovskaya

  2. A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, 664033, Russia

    A. B. Trofimov

  3. East-Siberian Institute of the Russian Ministry of Internal Affairs, Irkutsk, 664074, Russia

    I. L. Zaitseva

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  1. A. B. Trofimov
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  2. I. L. Zaitseva
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  3. T. E. Moskovskaya
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Correspondence to A. B. Trofimov.

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Dedicated to Academician of the Russian Academy of Sciences B. A. Trofimov on his 70th jubilee.

Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 9, pp. 1366–1379. September, 2008.

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Trofimov, A.B., Zaitseva, I.L., Moskovskaya, T.E. et al. Theoretical investigation of photoelectron spectra of furan, pyrrole, thiophene, and selenole. Chem Heterocycl Comp 44, 1101–1112 (2008). https://doi.org/10.1007/s10593-008-0159-5

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