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Electronic spectra and structure of conjugate acids of carbonyl derivatives of pyrrole
Authors:Struchkova  M I  Gusarov  A N  Dvoryantseva  G G  Evstigneeva  R P  Ioslovich  N V  Kabankin  A S  Kaganskii  M M  Landau  M A
Institution:(1) M. V. Lomonosov Moscow Institute of Fine Chemical Technology, 119435 Moscow;(2) Institute for the Biological Testing of Chemical Compounds, 142450 Kupavna
Abstract:The nature of the pgr rarr pgr* transitions in the spectra of neutral molecules of agr- and beta-formyl-, acetyl-, and -carbomethoxypyrroles above 210 nm was examined on the basis of an experimental study and calculation by the Pariser-Parr-Pople (PPP) configuration interaction (CI) method. The effect of protonation on the position and intensity of the monotypic transitions was studied. The electronic structures and the energies of the neutral and all of the theoretically possible protonated forms of agr and beta-formylpyrroles were calculated within the framework of the CNDO/2 (complete neglect of differential overlap) method. The results of the calculations are in agreement with the experimental data and are in conformity with the greatest energetic advantageousness of protonation of these compounds at the oxygen atom of the carbonyl group.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 9, pp. 1221–1228, September, 1977.
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