Theoretical and experimental IR spectra and assignments of 3-aminopyridine

Buyukmurat Y., Akyuz S.

JOURNAL OF MOLECULAR STRUCTURE, vol.563, pp.545-550, 2001 (SCI-Expanded) identifier identifier


A normal mode analysis was carried out for 3-aminopyridine using force field refinement method together with ab-initio (4-31G(*)) and semiempirical (AMI) 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. (C) 2001 Elsevier Science B.V. All rights reserved.