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Study of the electronic structure and the spectra of methyl-substituted carbanions of nitrogen heterocycles by the selfconsistent field MO LCAO method

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Abstract

The π-electron density distribution in the ground state and the energies of the spectral transitions were calculated by a semi-empirical version of the Pople-Pariser-Parr method for a number of carbanions derived from the removal of a proton from the methyl groups of toluene, isomeric methylnaphthalenes, methylpyridines, and benzoquinones. The results obtained are compared with the results obtained in a Hückel calculation of the same anions and with experimental data from the electronic spectra of methyl-substituted nitrogen heterocycles in a solution of potassium amide in liquid ammonia.

The calculations reflect satisfactorily the characteristic features of the observed spectra. The effect of the choice of parameters for the self-consistent calculation is discussed and the contribution of singly or doubly excited configurations is explained.

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Authors and Affiliations

  1. State Institute of Applied Chemistry, Leningrad

    M. N. Adamov, A. A. Kane & I. F. Tupitsyn

Authors
  1. M. N. Adamov
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  2. A. A. Kane
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  3. I. F. Tupitsyn
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Adamov, M.N., Kane, A.A. & Tupitsyn, I.F. Study of the electronic structure and the spectra of methyl-substituted carbanions of nitrogen heterocycles by the selfconsistent field MO LCAO method. Theor Exp Chem 3, 249–253 (1967). https://doi.org/10.1007/BF01112375

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  • DOI: https://doi.org/10.1007/BF01112375

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