کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1233903 | 968818 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,4,5- and 3,4,5-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
![عکس صفحه اول مقاله: Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,4,5- and 3,4,5-tri-fluoro-benzonitriles Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,4,5- and 3,4,5-tri-fluoro-benzonitriles](/preview/png/1233903.png)
چکیده انگلیسی
Raman and FTIR spectra of 2,4,5- and 3,4,5-tri-fluoro-benzonitriles have been recorded in the regions 50–4000 cm−1 and 400–4000 cm−1, 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 Gaussian 03, Revision C.02 software. Each vibration has been assigned using observed wavenumbers in the IR and Raman spectra and their relative intensities which measured by normalizing the highest intensity, depolarization ratios of the Raman lines, the calculated frequencies and vector displacements with the help of GaussView software.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 4, 15 December 2008, Pages 1571–1580
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 4, 15 December 2008, Pages 1571–1580
نویسندگان
V. Mukherjee, Karunakar Singh, N.P. Singh, R.A. Yadav,