کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1404834 | 1501722 | 2015 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical and experimental investigations on vibrational and structural properties of tolazamide
ترجمه فارسی عنوان
نظری و تجربی بررسی خواص ارتعاشی و ساختاری تلوزامید
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
چکیده انگلیسی
In this paper, vibrational spectra of tolazamide have been investigated by ab initio techniques in combination with experimental studies. Data on the FT-IR spectra (400-4000Â cmâ1) and Laser-Raman spectra (100-4000Â cmâ1) of tolazamide have been obtained in the solid phase. Assignments corresponding to the vibrational frequencies have been found and interpreted by the contribution of the potential energy distributions. The theoretical results are compared X-ray experimental data for this. Structural parameters such as bond lengths and angles, frequencies and intensities regarding Raman and IR spectra of the compound have been computed by density functional theory and Hartree-Fock methods with 6-311G++(d,p) and 6-31G(d) basis sets. They have been observed that the computed vibrational frequencies and optimized structural parameters are consistent with the corresponding experimental results. In addition, the images of frontier molecular orbitals (highest occupied and lowest unoccupied) have been presented and interpreted.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1095, 5 September 2015, Pages 87-95
Journal: Journal of Molecular Structure - Volume 1095, 5 September 2015, Pages 87-95
نویسندگان
Mustafa Karakaya, Yusuf Sert, Mehmet Kürekçi, Buse Eskiyurt, ÃaÄrı Ãırak,