کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376545 | 1504323 | 2007 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectroscopic study of 2-fluorophenol and 2,3,5,6-tetrafluorohydroquinone
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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++Gââ 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-Hâ¯F hydrogen bonding in 1 than in 2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 335, Issues 2â3, 20 June 2007, Pages 205-214
Journal: Chemical Physics - Volume 335, Issues 2â3, 20 June 2007, Pages 205-214
نویسندگان
Attila Kovács, Vladislav Izvekov, Gábor Keresztury, Claus J. Nielsen, Peter Klæboe,