Non-empirical quantum chemical calculations of the structure of a homologous series of N-alkylpyridinium cations

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...

Full description

Saved in:
Bibliographic Details
Published in:Journal of structural chemistry 2014-03, Vol.55 (2), p.210-216
Main Authors: Belotserkovets, N. I., Nikol’skii, V. M.
Format: Article
Language:English
Subjects:
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Molecular
Optical and Plasma Physics
Physical Chemistry
Solid State Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476614020036