Theoretical study of the ir spectra of 3-chloropyridine and 3-chloropyridine metal complexes

Bakiler M., Maslov I., Akyuz S.

JOURNAL OF MOLECULAR STRUCTURE, cilt.482, ss.379-383, 1999 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 482
  • Basım Tarihi: 1999
  • Doi Numarası: 10.1016/s0022-2860(98)00767-4
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.379-383
  • İstanbul Üniversitesi Adresli: Hayır

Özet

The vibrational spectrum of 3-chloropyridine was calculated on the basis of normal coordinate analysis. Quantum optimized (MNDO) geometry was used for spectral calculations. The refined force field and electro-optical parameters are found to reproduce well experimental IR spectrum of liquid 3-chloropyridine. The coordination effect on the ligand vibrational modes was also investigated. The calculated results indicate the presence of some alterations on the ring force field of the molecule in complex formation. (C) 1999 Elsevier Science B.V. All rights reserved.