کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10557895 968932 2005 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Infrared and Raman spectra and quantum chemistry calculations for 2,2,2-trifluoroethyl trichloromethanesulfonate, CCl3SO2OCH2CF3
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Infrared and Raman spectra and quantum chemistry calculations for 2,2,2-trifluoroethyl trichloromethanesulfonate, CCl3SO2OCH2CF3
چکیده انگلیسی
The infrared spectra of CCl3SO2OCH2CF3 were obtained in the gaseous, liquid and solid states and complemented with the Raman spectrum of the liquid. Quantum chemistry calculations using the density functional theory (DFT) were used to predict the most stable geometry and conformation of the studied molecule. The harmonic vibrational frequencies and force field were also calculated. Comparison with related molecules and with the predicted frequencies was used as the basis for the assignment of the observed spectral features. Subsequently, a scaling of the original force field by means of a least square procedure was made in order to reproduce as well as possible the experimental frequencies, leading to a final root mean square deviation of 10.6 cm−1.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 5, March 2005, Pages 1011-1019
نویسندگان
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