RESUMO
A novel (3,4-disfluoro)phenylquione (2F-PQ) was synthesized through the reaction of 3,4-Difluoroaniline and 1,4-benzoquinone. Its structure was verified by (1)H NMR, FTIR and Raman spectra. The ground-state geometries were optimized by using density functional theory (DFT) at B3LYP/6-311G+(d,p), B3PW91/6-311G+(d,p) and MPB3PW91/6-311G+(d,p) level without symmetry constrains, respectively. The predicted FTIR and Raman spectra scaled by factor are well consistent with experimental spectra.
Assuntos
Benzoquinonas/síntese química , Vibração , Benzoquinonas/química , Modelos Moleculares , Conformação Molecular , Espectrofotometria Infravermelho , Análise Espectral RamanRESUMO
In rhe title compound, C(28)H(20)N(2)S(4), the 1,3-dithiol-2-yl-idene and 4,5-diaza-fluoren-9-one (dafone) groups are almost coplanar, making a dihedral angle of only 5.65â (4)°. The two benzyl groups are on different sides of the 1,3-dithiol-2-yl-idene ring, forming a dihedral angle of 35.54â (2)°.