کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1236565 | 968871 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Fourier transform-infrared and Raman spectra, ab initio calculations and assignments for 6-methyl-4-bromomethylcoumarin
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
Fourier transform-infrared (4000–400 cm−1) and Raman (3500–50 cm−1) spectral measurements have been made for 6-methyl-4-bromomethylcoumarin. Equilibrium structures, harmonic vibrational frequencies, infrared intensities, and depolarization ratios have been computed at RHF/6-31G* and B3LYP/6-31G* levels of theory. Twisting CH2Br moiety in the geometry optimization leads to the most stable conformer lacking symmetry (C1). This is reflected in the richness of bands in the experimental spectra. A complete assignments of the bands, aided by the ab initio calculations, has been proposed for the 6-methyl-4-bromomethylcoumarin. Due to lack of symmetry, several normal vibrations have been found to be mixed ones.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 64, Issue 2, 15 May 2006, Pages 301–307
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 64, Issue 2, 15 May 2006, Pages 301–307
نویسندگان
Veenasangeeta Sortur, Jayashree Yenagi, J. Tonannavar, V.B. Jadhav, M.V. Kulkarni,