INVESTIGADORES
ECHEVERRIA Gustavo Alberto
artículos
Título:
Vibrational, Electronic and Structural Properties of 6-Nitro- and 6-Amino-2-Trifluoromethylchromone: An Experimental and Theoretical Study
Autor/es:
L. P. AVENDANÞO JIMEÌNEZ; G. A. ECHEVERRÍA; O. E. PIRO; S. E. ULIC; AND J. L. JIOS
Revista:
JOURNAL OF PHYSICAL CHEMISTRY A
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: Washington; Año: 2013 vol. 117 p. 2169 - 2180
ISSN:
1089-5639
Resumen:
Two 2-trifluoromethylchromones, 6-nitro-2-trifluoromethylchromone (1) and 6-amino-2-trifluoromethylchromone (2) were synthesized and characterized by NMR (1H, 13C, and 19F), UV−vis, vibrational (IR and Raman) spectroscopy, MS spectrometry, and compound 1 also by single structural X-ray diffraction methods. This substance crystallizes in the monoclinic P21/c space group with Z = 4 molecules per unit cell. In the solid, the fused rings and the amino group of 1 are coplanar and the trifluoromethyl group adopts a nearly staggered conformation. The NMR, vibrational, and electronic spectra were discussed and assigned with the assistance of DFT calculations.
