title: Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin.
abstract: NMR, infrared and Raman vibrational spectra of alpha-cypermethrin have been measured at room temperature. Infrared spectra were also recorded to low temperature. The spectra were analyzed by means of ab initio calculations. The conformational space of both enantiomers and some rotamers A, B and C of alpha-cypermethrin has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest-energy conformers of each species as obtained in the simulations. The vibrational frequencies and the 1H and 13C NMR chemical shifts were assigned using functional density calculations. The molecular electrostatic potential maps were obtained and analyzed.
authors.affiliation: CEQUINOR, Centro de Química Inorgánica (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas y Facultad de Ingeniería, Universidad Nacional de la Plata, CC 962, 1900 La Plata, Argentina. jubert@quimica.unlp.edu.ar
authors.forename: Alicia H
authors.initials: AH
authors.lastname: Jubert
authors.forename: María L
authors.initials: ML
authors.lastname: Alegre
authors.forename: Reinaldo Pis
authors.initials: RP
authors.lastname: Diez
authors.forename: Alicia B
authors.initials: AB
authors.lastname: Pomilio
authors.forename: Víctor D
authors.initials: VD
authors.lastname: Szewczuk
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011722:Pyrethrins / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013237:Stereoisomerism; D013816:Thermodynamics; D014732:Vibration
chemical_list: D011722:Pyrethrins; C017160:cypermethrin