title: Vibrational spectra of partially oriented molecules having two conformers in nematic and isotropic solutions: furfural and 2-chlorobenzaldehyde.
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.
authors.affiliation: Institute of Organic Chemistry, Bulgarian Academy of Sciences, BG-1113 Sofia, Bulgaria.
authors.forename: M
authors.initials: M
authors.lastname: Rogojerov
authors.forename: G
authors.initials: G
authors.lastname: Keresztury
authors.forename: B
authors.initials: B
authors.lastname: Jordanov
mesh_terms: D001547:Benzaldehydes / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry; D005583:Fourier Analysis; D005662:Furaldehyde / Q000737:chemistry*; D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation; D012984:Software; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D001547:Benzaldehydes; D002244:Carbon; C059341:2-chlorobenzaldehyde; D005662:Furaldehyde