title: IR-Raman-VCD study of R-(+)-pulegone: influence of the solvent.
abstract: R-(+)-Pulegone is a natural monoterpene obtained from the essential oils of a variety of plants. It is used in flavouring agents, perfumery and aromatherapy. In this work, a study of the molecular structure and the infrared and Raman spectra of this chemical is presented. Theoretical calculations reveal the existence of two conformers depending on the position of the methyl group (axial and equatorial), being the equatorial conformer the most stable. A complete and reliable assignment of the IR and Raman spectra of the title compound is made, and the results are used to carry out a detailed interpretation of the VCD spectrum of this compound in the 4000-900 cm(-1) region. Finally, the influence of the solvent in the VCD bands (intensity and sign) has been tested comparing the neat liquid spectrum with the VCD spectra recorded with four solvents.
authors.affiliation: University of Jaén, Department of Physical and Analytical Chemistry, Campus Las Lagunillas, E-23071 Jaén, Spain. jraviles@ujaen.es
authors.forename: Juan Ramón
authors.initials: JR
authors.lastname: Aviles-Moreno
authors.forename: Elena
authors.initials: E
authors.lastname: Ureña Horno
authors.forename: Francisco
authors.initials: F
authors.lastname: Partal Ureña
authors.forename: Juan Jesús
authors.initials: JJ
authors.lastname: López González
mesh_terms: D002942:Circular Dichroism; D000081005:Cyclohexane Monoterpenes; D008958:Models, Molecular; D008968:Molecular Conformation; D039821:Monoterpenes / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D000081005:Cyclohexane Monoterpenes; D039821:Monoterpenes; D012997:Solvents; C039648:pulegone