Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2005-05-01

Vibrational spectra of partially oriented molecules having two conformers in nematic and isotropic solutions: furfural and 2-chlorobenzaldehyde.

M Rogojerov, G Keresztury, B Jordanov

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 61(7) , 1661-70, (2005)

Full Text: HTML

Abstract

Vibrational analysis of the two conformers of furfural and 2-chlorobenzaldehyde has been carried out on the basis of their IR and Raman spectra measured in isotropic and anisotropic (nematic liquid crystalline) solvent. The average orientation of the individual conformers in the nematic solvent has been determined by means of a recently developed approach for low symmetry planar molecules using DFT calculations of the vibrational transitions moments. The complex shape of the carbonyl band additionally split into several components is interpreted as an effect of Fermi resonance.