Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2009-07-01

Synthesis and theoretical studies on the vibration of a novel (3,4-disfluoro)phenylquione.

Yuan-zhi Song, An-feng Zhu, Jin-shun Lv, Gui-xia Gong, Ji-min Xie, Jian-feng Zhou, Yong Ye, Xu-dong Zhong

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 73(1) , 96-100, (2009)

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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.