Artículos de revistas
Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate
Fecha
2009-01Registro en:
Suarez, Gabriel Sebastian; Massa, Nestor Emilio; Jubert, Alicia Haydee; Jios, Jorge Luis; Autino, Juan Carlos; et al.; Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate; Elsevier; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 71; 5; 1-2009; 1989-1998
1386-1425
CONICET Digital
CONICET
Autor
Suarez, Gabriel Sebastian
Massa, Nestor Emilio
Jubert, Alicia Haydee
Jios, Jorge Luis
Autino, Juan Carlos
Romanelli, Gustavo Pablo
Resumen
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 with the experimental ones. The molecular electrostatic potential maps were obtained and analyzed.