title: Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate.
abstract: Mid-, far-infrared and Raman vibrational spectra of 2-acetylphenyl-2-naphthoate have been measured at room and low temperatures. The molecule was also analyzed by means of ab initio calculations. The conformational space has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest energy conformers 2-acetylphenyl-2-naphthoate as obtained in the simulations. The vibrational frequencies and the (1)H and (13)C NMR chemical shifts were assigned using functional density calculations. The theoretical chemical shift values were compared with the experimental ones. The molecular electrostatic potential maps were obtained and analyzed.
authors.affiliation: Departamento de Ingeniería Química, Facultad de Ingeniería, Universidad Nacional de La Plata, 1900 La Plata, Argentina.
authors.forename: Gabriel S
authors.initials: GS
authors.lastname: Suarez
authors.forename: Néstor E
authors.initials: NE
authors.lastname: Massa
authors.forename: Alicia H
authors.initials: AH
authors.lastname: Jubert
authors.forename: Jorge L
authors.initials: JL
authors.lastname: Jios
authors.forename: Juan C
authors.initials: JC
authors.lastname: Autino
authors.forename: Gustavo P
authors.initials: GP
authors.lastname: Romanelli
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D003198:Computer Simulation; D008954:Models, Biological; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D009281:Naphthalenes / Q000737:chemistry*; D011199:Potentiometry; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014732:Vibration
chemical_list: C538935:2-acetylphenyl-2-naphthoate; D002264:Carboxylic Acids; D009281:Naphthalenes; C085312:1-naphthoic acid