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Comparative evaluation of quantum-chemical methods for calculating aromatic and antiaromatic nitrogen heterocycles (review)

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Chemistry of Heterocyclic Compounds Aims and scope

Abstract

The possibilities of quantum-chemical methods in the determination of characteristics of aromatic and antiaromatic nitrogen heterocycles such as the thermodynamic stabilities, geometries of the molecules, electron distributions, dipole moments, ionization potentials, electron and proton affinities, energies and geometries of the molecules in the excited states, electronic spectra, and reactivities are discussed.

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  1. Scientific-Research Institute of Physical and Organic Chemistry, Rostov Stata University, 344104, Rostov-on Don

    B. Ya. Simkin & M. N. Glukhovtsev

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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 12, pp. 1587–1603, December, 1989.

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Simkin, B.Y., Glukhovtsev, M.N. Comparative evaluation of quantum-chemical methods for calculating aromatic and antiaromatic nitrogen heterocycles (review). Chem Heterocycl Compd 25, 1321–1335 (1989). https://doi.org/10.1007/BF00473858

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