Infrared-spectra and normal-coordinate analysis of quinoline and quinoline complexes


Ozel A. , Buyukmurat Y. , Akyuz S.

Journal of Molecular Structure, ss.455-462, 2001 (SCI Expanded İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası:
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0022-2860(00)00793-6
  • Dergi Adı: Journal of Molecular Structure
  • Sayfa Sayıları: ss.455-462

Özet

Normal coordinate analysis was performed on the vibrational spectra data of quinoline and the force field parameters of the free molecule were determined by the refinement of the corresponding parameters of benzene and pyridine molecules. The results of semiempirical (AM1) and ab initio (4-31G(*)) calculations were taken into account during the refinement procedure. A partially common and well-transferable force field has been obtained for free quinoline. In order to investigate the coupling peculiarities of the vibrational modes of quinoline by metal-ligand vibrations, the calculated force field parameters of the free ligand were used in calculating the IR spectra of the transition metal (II) quinoline complexes, without any alterations and only force field parameters related to the M-N(Q) bond were introduced. The calculated spectra have been compared with the experimental spectra of the quinoline metal (II) complexes. (C) 2001 Elsevier Science B.V. All rights reserved.