RESUMEN
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.
Asunto(s)
Benzoquinonas/síntesis química , Vibración , Benzoquinonas/química , Modelos Moleculares , Conformación Molecular , Espectrofotometría Infrarroja , Espectrometría RamanRESUMEN
In the mol-ecule of the title compound, C(9)H(7)NOS(2), the heterocycle and the phenyl ring are oriented at a dihedral angle of 72.3â (1)°. Adjacent mol-ecules are connected through C-Hâ¯O inter-actions.
RESUMEN
Mol-ecules of the title compound, C(11)H(17)O(4)P, are linked into chiral helical chains along the crystallographic b axis via O-Hâ¯O hydrogen bonds between the hydr-oxy group and an O atom of the phospho-nate group. One ethyl group is disordered over two positions; the site occupancy factors are ca 0.7 and 0.3.