Vibrational spectroscopic study of 2-fluorophenol and 2,3,5,6-tetrafluorohydroquinone
Vibrational spectroscopic study of 2-fluorophenol and 2,3,5,6-tetrafluorohydroquinone
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DOI：
10.1016/j.chemphys.2007.04.018
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发表时间：
2007-06-20
期刊：
影响因子：
2.3
通讯作者：
Klaeboe, Peter
中科院分区：
文献类型：
--
作者：
Kovacs, Attila;Izvekov, Vladislav;Klaeboe, Peter
用傅里叶变换红外光谱和傅里叶变换拉曼光谱研究了2-氟苯酚(1)和2,3,5,6-四氟对苯二酚(2)这两种氟苯酚衍生物的振动性质。光谱显示两种化合物都存在两个构象。在B3LYP/6-311++G**理论水平上对标题化合物进行了量子化学研究。利用先前开发的尺度因子对计算的谐波力场进行了缩放，结果与实验结果吻合较好，便于分配振动谱并区分两种构象。氢氧根扭转模式的波数支持分子内氢氧根中心点中心点中心点F氢键在1中比在2中更强。(C) 2007 Elsevier B.V.版权所有
The vibrational properties of two fluorophenol derivatives, 2-fluorophenol (1) and 2,3,5,6-tetrafluorohydroquinone (2), have been studied by FT-IR and FT-Raman spectroscopy. The spectra revealed the existence of two conformers for both compounds. A quantum chemical study of the title compounds was carried out at the B3LYP/6-311++G** level of theory. The computed harmonic force fields were scaled utilizing previously developed scale factors resulting in good agreement with experiment and facilitating the assignment of the vibrational spectra and a distinction between the two conformers. The wavenumbers of identified OH torsional modes support a stronger intramolecular O-H center dot center dot center dot F hydrogen bonding in 1 than in 2. (C) 2007 Elsevier B.V. All rights reserved.