Calculation and analysis of IR spectrum of 2-aminopyridine

Buyukmurat Y., Akalin E., Ozel A., Akyüz S.

JOURNAL OF MOLECULAR STRUCTURE, vol.482, pp.579-584, 1999 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 482
  • Publication Date: 1999
  • Doi Number: 10.1016/s0022-2860(99)00022-8
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.579-584
  • Keywords: normal coordinate analysis, 2-aminopyridine, IR spectrum, force field, electro-optical parameters, LASER RAMAN-SPECTROSCOPY, AMINOPYRIDINES, COMPLEXES
  • Istanbul University Affiliated: Yes

Abstract

Normal coordinate analysis of 2-aminopyridine (2AP) and ND2-pyridine have been performed in valance force field approximation. 2AP was taken as planar because of the low barrier to amino group inversion. The IR absorption intensities have been calculated and the electro-optical parameters (EOP) were fitted to experimental data in order to produce the experimental relative intensities. The created force field and EOP reproduce the IR spectrum of the molecule studied well. (C) 1999 Elsevier Science B.V. All rights reserved.