CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin
Autor/es:
ALICIA H JUBERT; MARÍA L. ALEGRE; REINALDO PIS DIEZ; ALICIA B. POMILIO; VÍCTOR D. SZEWCZUK
Revista:
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
Referencias:
Año: 2007 vol. 66 p. 1208 - 1208
ISSN:
1386-1425
Resumen:
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.