کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1250905 | 970874 | 2008 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,3,4-and 2,3,6-tri-fluoro-benzonitriles
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Raman and FTIR spectra for 2,3,4- and 2,3,6-tri-fluoro-benzonitriles have been recorded in the regions 50-4000Â cmâ1 and 400-4000Â cmâ1, respectively. Measurement of depolarization ratios for the Raman lines has also been made. Optimized geometrical parameters, charge distributions and vibrational wavenumbers were calculated using ab initio quantum chemical method. Normal coordinate analysis has also been carried out to help assign the fundamentals of these molecules. Each vibration has been assigned using observed wavenumbers in the IR and Raman spectra and their relative intensities, depolarization ratios of the Raman lines, the calculated frequencies, vector displacements and potential energy distributions (PEDs).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 47, Issue 1, 30 May 2008, Pages 26-37
Journal: Vibrational Spectroscopy - Volume 47, Issue 1, 30 May 2008, Pages 26-37
نویسندگان
V. Mukherjee, Karunakar Singh, N.P. Singh, R.A. Yadav,