Abstract
The results of non-empirical quantum chemical calculations of geometric parameters, total energies, partial atomic charges, dipole moments, energies of frontier molecular orbitals obtained within second order Möller-Plesset perturbation theory in the MP2/6-31G(d,p) approximation are presented for a homologous series of N-alkyl pyridinium cations containing from 1 to 16 carbon atoms in the hydrocarbon radical. Differences are found in the electronic structure of lower and higher homologues.
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Original Russian Text © 2014 N. I. Belotserkovets, V. M. Nikol’skii.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 55, No. 2, pp. 230–236, March–April, 2014.
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Belotserkovets, N.I., Nikol’skii, V.M. Non-empirical quantum chemical calculations of the structure of a homologous series of N-alkylpyridinium cations. J Struct Chem 55, 210–216 (2014). https://doi.org/10.1134/S0022476614020036
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DOI: https://doi.org/10.1134/S0022476614020036