Abstract
A plant for the theoretical analysis of the structure and intramolecular dynamics of ion pairs of organic salts based on the combined use of the results of quantum-chemical calculations and molecular mechanics has been proposed. The potential-energy surfaces of the interionic interactions in imidazolium halide and N-methylimidazolium halide ion pairs have been investigated, and the equilibrium geometric parameters and frequencies of the interionic vibrations have been determined. It has been established that these ion pairs should be classified as stereochemically nonrigid molecules.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 21, No. 5, pp. 522–529, September–October, 1985.
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Litvinenko, L.M., Fershikov, A.G., Panchenko, B.V. et al. Theoretical analysis of the structure and intramolecular dynamics of imidazolium halide and N-methylimidazolium halide ion pairs. Theor Exp Chem 21, 497–504 (1985). https://doi.org/10.1007/BF00944081
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DOI: https://doi.org/10.1007/BF00944081