کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10564662 | 970899 | 2005 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational and theoretical studies of the non-steroidal anti-inflamatory drugs Niflumic [2-3((3-trifluoromethyl)phenylamino)-3-pyridinecarboxylic acid]; Diclofenac [[2-(2,6-dichlorophenyl)amino]-benzeneacetic acid] and Indometacin acids [1-(4-chlorobenzo
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Vibrational and theoretical studies of the non-steroidal anti-inflamatory drugs Niflumic [2-3((3-trifluoromethyl)phenylamino)-3-pyridinecarboxylic acid]; Diclofenac [[2-(2,6-dichlorophenyl)amino]-benzeneacetic acid] and Indometacin acids [1-(4-chlorobenzo Vibrational and theoretical studies of the non-steroidal anti-inflamatory drugs Niflumic [2-3((3-trifluoromethyl)phenylamino)-3-pyridinecarboxylic acid]; Diclofenac [[2-(2,6-dichlorophenyl)amino]-benzeneacetic acid] and Indometacin acids [1-(4-chlorobenzo](/preview/png/10564662.png)
چکیده انگلیسی
Mid and far-infrared vibrational spectra of Indometacin [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid], Diclofenac [[2-(2,6-dichlorophenyl)amino]-benzeneacetic acid] and Niflumic acid [2-3((3-trifluoromethyl)phenylamino)-3-pyridinecarboxylic acid] have been measured at room and low temperatures and analyzed by means of ab initio calculations. The conformational space of these compounds has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest-energy conformers of each species as obtained in the simulations. The vibrational frequencies were assigned using functional density calculations. The molecular electrostatic potential maps (MEPs) were obtained and analyzed and the corresponding topological study was performed in the frame of the Bader's theory (atoms in molecules).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 37, Issue 2, 17 March 2005, Pages 161-178
Journal: Vibrational Spectroscopy - Volume 37, Issue 2, 17 March 2005, Pages 161-178
نویسندگان
Alicia Jubert, Néstor E. Massa, Leonor López Tévez, Nora Beatriz Okulik,