کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
2507201 | 1557546 | 2006 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy
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کلمات کلیدی
موضوعات مرتبط
علوم پزشکی و سلامت
داروسازی، سم شناسی و علوم دارویی
علوم دارویی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A conformational study of ketoprofen was carried out by both density functional theory (DFT) calculations and Raman spectroscopy. Nine different geometries were found to correspond to energy minimum conformations but only one of them was experimentally detected in the condensed phase spectra.Those rotations which interconvert the five most stable conformers were studied and the intramolecular interactions governing the corresponding conformational preferences were assessed.A thorough vibrational analysis was performed, leading to the assignment of both the solid and liquid spectra. Evidence for formation of intermolecular hydrogen bonds between carboxylic groups of adjacent ketoprofen molecules, leading to dimeric entities, was obtained.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Pharmaceutics - Volume 307, Issue 1, 3 January 2006, Pages 56–65
Journal: International Journal of Pharmaceutics - Volume 307, Issue 1, 3 January 2006, Pages 56–65
نویسندگان
M.L. Vueba, M.E. Pina, F. Veiga, J.J. Sousa, L.A.E. Batista de Carvalho,