Synthesis and theoretical studies on the vibration of a novel (3,4-disfluoro)phenylquione.
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.
Song
Yuan-zhi
YZ
Key Laboratory for Chemistry of Low-Dimensional Materials, Jiangsu Province, Chemistry Department, Huaiyin Teachers College, Huaian, 223300, People's Republic of China.
Zhu
An-feng
AF
Lv
Jin-shun
JS
Gong
Gui-xia
GX
Xie
Ji-min
JM
Zhou
Jian-feng
JF
Ye
Yong
Y
Zhong
Xu-dong
XD
D016227:Benzoquinones / Q000138:chemical synthesis* / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
C541157:(3,4-disfluoro)phenylquione; D016227:Benzoquinones; C004532:quinone