화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.117, No.10, 2169-2180, 2013
Vibrational, Electronic, and Structural Properties of 6-Nitro- and 6-Amino-2-Trifluoromethylchromone: An Experimental and Theoretical Study
Two 2-trifluoromethylchromones, 6-nitro-2-trifluoromethylchromone (1) and 6-amino-2-trifluoromethylchromone (2) were synthesized and characterized by NMR (H-1, C-13, and F-19), 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(l) / 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.