M. Bakiler et al., Theoretical study of the vibrational spectra of 2-chloropyridine metal complexes. I. Calculation and analysis of the IR spectrum of 2-chloropyridine, J MOL STRUC, 475(1), 1999, pp. 83-92
The force field and the electrooptical parameters of 2-chloropyridine were
determined by the refinement of the corresponding parameters of the pyridin
e molecule, for further use in the metal complexes study. During the refine
ment procedure, the results of semiempirical (MNDO) and ab initio (4-31G*)
calculations were taken into account. Approximate normal coordinate analysi
s was performed on the basis of different theoretical calculations. Theoret
ical results predict significant mixing of the ring and CH modes. Neverthel
ess, there is qualitative agreement between normal mode assignments made up
on quantum chemical calculations, force field refinement results and result
s based on earlier experimental information. Calculation of the IR intensit
ies serves as an additional check of the force field quality. The interpret
ation of the IR intensities and contribution of various parts of the molecu
le to the total IR spectra is given. (C) 1999 Elsevier Science B.V. All rig
hts reserved.