Publication: Theoretical and experimental IR spectra and assignments of 3-aminopyridine
Date
2001-05-28
Authors
Büyükmurat, Y.
Akyüz, Sevim
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
A normal mode analysis was carried out for 3-aminopyridine using force field refinement method together with ab-initio (4-31G∗) and semiempirical (AM1) quantum chemical calculations. The initial force field parameters of 3-aminopyridine were refined from the corresponding parameters of pyridine molecule. The results indicate a qualitative agreement in normal modes assignments, which are made upon quantum chemical calculations, force field refinement results and one made earlier upon experimental information.
Description
Keywords
Aminopyridine, Normal coordinate analysis, Force field