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Theoretical and experimental IR spectra and assignments of 3-aminopyridine

Authors
Journal
Journal of Molecular Structure
0022-2860
Publisher
Elsevier
Publication Date
Identifiers
DOI: 10.1016/s0022-2860(00)00801-2
Keywords
  • Aminopyridine
  • Normal Coordinate Analysis
  • Force Field
Disciplines
  • Chemistry
  • Physics

Abstract

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.

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