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The effect of including polarization functions on the geometrical parameters calculated for pyridine

✍ Scribed by Charles W. Bock; Mendel Trachtman; Philip George

Publisher: John Wiley and Sons
Year: 1986
Tongue: English
Weight: 436 KB
Volume: 7
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540070208

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✦ Synopsis

Geometrical parameters for pyridine have been calculated using the 6-31G, 6-31G*(5D), 6-31G**(6D), and 6-31G(2 x 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, LCsN1C2, which is analogous to the ips0 angle in monosubstituted benzene derivatives.

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