Spectroscopic and theoretical study of 2-acetylphenyl-2-naphthoate

GABRIEL S. SUAREZ; NÉSTOR E. MASSA; ALICIA H. JUBERT; JORGE L. JIOS; JUAN C. AUTINO; GUSTAVO P. ROMANELLI.

SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.

Elsevier

Lugar: New York; Año: 2007 p. 1 - 26

1386-1425

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. The vibrational frequencies and the 1H and 13C NMR chemical shifts were assigned using functional density calculations and theoretically compared with the experimental ones. We also calculated and analyzed the corresponding molecular electrostatic potential mapsab 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. The vibrational frequencies and the 1H and 13C NMR chemical shifts were assigned using functional density calculations and theoretically compared with the experimental ones. We also calculated and analyzed the corresponding molecular electrostatic potential maps1H and 13C NMR chemical shifts were assigned using functional density calculations and theoretically compared with the experimental ones. We also calculated and analyzed the corresponding molecular electrostatic potential maps