title: Vibrational, electronic, and structural properties of 6-nitro- and 6-amino-2-trifluoromethylchromone: an experimental and theoretical study.
abstract: Two 2-trifluoromethylchromones, 6-nitro-2-trifluoromethylchromone (1) and 6-amino-2-trifluoromethylchromone (2) were synthesized and characterized by NMR ((1)H, (13)C, and (19)F), 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 P2(1)/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.
authors: CEQUINOR (CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, (1900) La Plata, República Argentina.
authors: L P
authors: LP
authors: Avendaño Jiménez
authors: G A
authors: GA
authors: Echeverría
authors: O E
authors: OE
authors: Piro
authors: S E
authors: SE
authors: Ulic
authors: J L
authors: JL
authors: Jios