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