Electronic structure and properties of pyridyl- and quinolylamines |
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Authors: | L I Savranskii |
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Institution: | (1) T. G. Shevchenko Kiev State University, USSR |
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Abstract: | The -electron structures and spectra corresponding to singlet -singlet - transitions of neutral and protonated pyridyl- and quinolylamine molecules were calculated by the MO LCAO method within the semiempirical Pariser-Parr-Pople approximation with allowance for configuration interaction. It is shown that the -electron density distribution explains the different directions of nucleophilic and electrophilic substitution reactions in the neutral and protonated heterocycle molecules. It is concluded that the character of protonation of amino-substituted quinolines is distinct.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 4, pp. 520–524, April, 1972. |
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