Normal coordinate analysis of 4-aminopyridine. Effect of substituent on pyridine ring in metal complexes of 4-substituted pyridines

Topacli A., Bayari S.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.57, sa.7, ss.1385-1391, 2001 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 57 Sayı: 7
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s1386-1425(00)00480-7
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1385-1391
  • Anahtar Kelimeler: 4-aminopyridine, force field, 4-substituted pyridines, Urey-Bradley, HOFMANN-TYPE COMPLEXES, MOLECULAR-FORCE FIELD, TETRACYANONICKELATE COMPLEXES, VIBRATIONAL ASSIGNMENTS, RAMAN-SPECTRA, DERIVATIVES
  • Hacettepe Üniversitesi Adresli: Evet

Özet

The normal coordinate analysis has been performed for 4-aminopyridine (4-apy) assuming C-2v molecular symmetry, A Urey-Bradley force field has been used. The force constants are adjusted to fit the observed frequencies for 4-apy and its deuterated species. The vibrational assignment has been made on the basis of the calculated frequencies and potential energy distributions. The calculated frequencies were in good agreement with the observed frequencies. The substituent effect upon the M-nitrogen (ligand) (L =4-methlypyridine, 4-ethylpyridine, 4-vinylpyridine, 4-aminopyridine and 4-cyanopyridine) and pyridine ring frequencies has also been investigated. The frequency shifts are found to be sensitive to the substituent in the 4-position of the pyridine ring. (C) 2001 Elsevier Science B.V. All rights reserved.