NON–EMPIRICAL QUANTUM CHEMICAL CALCULATIONS OF THE STRUCTURE OF A HOMOLOGOUS SERIES OF N–ALKYLPYRIDINIUM CATIONS
N. I. Belotserkovets, V. M. Nikol’skii
Tver State University, Tver, Russia
Keywords: non-empirical calculation methods, N-alkyl pyridinium, geometry optimization, conformation, total energy, partial atomic charges, dipole moments, frontier orbitals
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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