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The effect of including polarization functions on the geometrical parameters calculated for pyridine
Author(s) -
Bock Charles W.,
Trachtman Mendel,
George Philip
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070208
Subject(s) - pyridine , benzene , computational chemistry , ab initio , chemistry , polarization (electrochemistry) , ab initio quantum chemistry methods , microwave , molecular geometry , molecular physics , atomic physics , physics , molecule , quantum mechanics , organic chemistry
Geometrical parameters for pyridine have been calculated using the 6‐31G, 6‐31G * (5D), 6‐31G ** (6D), and 6‐31G(2 × 6D) basis sets. Comparisons are made with a microwave substitution structure and with results of other ab initio calculations reported in the literature. Particular attention is paid to the influence of polarization functions on the magnitude of the ring angle, 〈C 6 N 1 C 2 , which is analogous to the ipso angle in monosubstituted benzene derivatives.