کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1237185 | 968886 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectroscopy investigation using ab initio and density functional theory on 3â²-chloropropiophenone and 3â²-nitropropiophenone
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The FTIR and FT Raman spectra of 3â²-chloropropiophenone and 3â²-nitropropiophenone have been recorded in the regions 4000-400 and 3500-100Â cmâ1 respectively. The optimized geometry, frequency and intensity of the vibrational bands of 3â²-chloropropiophenone and 3â²-nitropropiophenone were obtained by ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G (d,p) basis set. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FTIR and FT Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed simulated spectrograms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 75, Issue 2, February 2010, Pages 567-573
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 75, Issue 2, February 2010, Pages 567-573
نویسندگان
P. Udhayakala, S. Seshadri, T.V. Rajendiran, S. Gunasekaran,