کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1407043 1501871 2009 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Experimental and theoretical studies of the vibrations and structure of 2,2,2-trifluoroethyl trifluoroacetate, CF3CO2CH2CF3
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Experimental and theoretical studies of the vibrations and structure of 2,2,2-trifluoroethyl trifluoroacetate, CF3CO2CH2CF3
چکیده انگلیسی
This conformational preference was studied using the total energy scheme and the natural bond orbital partition scheme. Additionally, the total potential energy has been deconvoluted using six-fold decomposition in terms of a Fourier-type expansion. Infrared spectra of CF3CO2CH2CF3 have been obtained for the gaseous, liquid and solid phases and the Raman spectrum for the liquid phase. Harmonic vibrational frequencies and a scaled force field have been calculated, leading to a final root-mean-square deviation of 7.3 cm−1.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 917, Issues 2–3, 15 January 2009, Pages 183-192
نویسندگان
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