Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1234531 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2009 | 5 Pages |
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 1H NMR, FTIR and Raman spectra. The ground-state geometries were optimized by using density functional theory (DFT) at B3LYP/6-311GÂ +Â (d,p), B3PW91/6-311GÂ +Â (d,p) and MPB3PW91/6-311GÂ +Â (d,p) level without symmetry constrains, respectively. The predicted FTIR and Raman spectra scaled by factor are well consistent with experimental spectra.
Related Topics
Physical Sciences and Engineering
Chemistry
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Authors
Yuan-zhi Song, An-feng Zhu, Jin-shun Lv, Gui-xia Gong, Ji-min Xie, Jian-feng Zhou, Yong Ye, Xu-dong Zhong,