CENTRO DE INVESTIGACION Y DESARROLLO EN CIENCIAS APLICADAS "DR. JORGE J. RONCO"
Unidad Ejecutora - UE
Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
G. SUAREZ, N. MASSA, A. JUBERT, J. JIOS, J. AUTINO, G. ROMANELLI
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
Lugar: Amsterdam; Año: 2009 vol. 71 p. 1989 - 1989
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 1H and 13C NMR chemical shifts were assigned using functional density calculations. The theoretical chemical shift values were compared withthe experimental ones. The molecular electrostatic potential maps were obtained and analyzed.