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

作者：Belotserkovets N I^*; Nikol'skii V M

来源：Journal of Structural Chemistry, 2014, 55(2): 210-216.

DOI：10.1134/S0022476614020036

• non-empirical calculation methods
• N-alkyl pyridinium
• geometry optimization
• conformation
• total energy
• partial atomic charges
• dipole moments
• frontier orbitals

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 Moller-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.

• 出版日期2014-3