Abstract
A simple quantum-chemical interpretation of the mass-spectrometric fragmentation of organic molecules in which the probability of the cleavage of the bonds under the influence of electron impact is related to their self-consistent π-electron orders and the possible rearrangement processes are described on the basis of the long-range bond orders is proposed. This approach was tested in the case of pyrrole, furan, and thiophene.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 620–624, May, 1987.
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Vysotskii, Y.B., Zemskii, B.P., Zemskaya, E.A. et al. Quantum-chemical interpretation of the mass spectra of pyrrole, furan, and thiophene. Chem Heterocycl Compd 23, 512–517 (1987). https://doi.org/10.1007/BF00476377
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DOI: https://doi.org/10.1007/BF00476377