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 <b>(1)</b> and 6-amino-2-trifluoromethylchromone (<b>2</b>) were synthesized and characterized by NMR (¹H, ¹³C, and ¹⁹F), UV–vis, vibrational (IR and Raman) spectroscopy, MS spectrometry, and compound <b>1</b> also by single structural X-ray diffraction methods. This substance crystallizes in the monoclinic <i>P</i>2₁/<i>c</i> space group with <i>Z</i> = 4 molecules per unit cell. In the solid, the fused rings and the amino group of <b>1</b> 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