Theoretical and Experimental Studies on the Isomeric Vibrations of （3,4-difluoro） Phenylhydroquinone
The （3,4-difluoro） Phenylhydroquinone （PHQ） have been successfully synthesized through the reaction of 3,4-difluoroaniline and 1,4-benzoquinone,and characterized by Fourier transform infrared spectroscopy（FTIR） and Raman spectroscopy.The ground-state geometries of the three PHQ isomers were distingu...
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| Published in | 东华大学学报：英文版 Vol. 28; no. 6; pp. 563 - 570 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
2011
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| Online Access | Get full text |
| ISSN | 1672-5220 |
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| Summary: | The （3,4-difluoro） Phenylhydroquinone （PHQ） have been successfully synthesized through the reaction of 3,4-difluoroaniline and 1,4-benzoquinone,and characterized by Fourier transform infrared spectroscopy（FTIR） and Raman spectroscopy.The ground-state geometries of the three PHQ isomers were distinguished using density functional theory（DFT） at the B3LYP/6-311G＋（d,p） level without symmetry constraints.The results show that the predicted FTIR and Raman spectra are highly consistent with experimental spectra. |
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| Bibliography: | The （3,4-difluoro） Phenylhydroquinone （PHQ） have been successfully synthesized through the reaction of 3,4-difluoroaniline and 1,4-benzoquinone,and characterized by Fourier transform infrared spectroscopy（FTIR） and Raman spectroscopy.The ground-state geometries of the three PHQ isomers were distinguished using density functional theory（DFT） at the B3LYP/6-311G＋（d,p） level without symmetry constraints.The results show that the predicted FTIR and Raman spectra are highly consistent with experimental spectra. （ 3, 4-difluoro ） Phenylhydroquinone （ PHQ ） ; Fourier transform infrared spectroscopy （ FTIR ） ; Raman ; density functional theory （DFT） ZHU An-feng, YANG Sheng-lin, PENG Wei-ya, LI Guang, JIANG Jian-ming（1 State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Shanghai 201620, China ;2 Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Normal University, Huai＇an 223300, China） 31-1920/N |
| ISSN: | 1672-5220 |