کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
2485825 1114367 2011 14 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Understanding the Terahertz Spectra of Crystalline Pharmaceuticals: Terahertz Spectroscopy and Solid-State Density Functional Theory Study of (S)-(+)-Ibuprofen and (RS)-Ibuprofen
موضوعات مرتبط
علوم پزشکی و سلامت داروسازی، سم شناسی و علوم دارویی اکتشاف دارویی
پیش نمایش صفحه اول مقاله
Understanding the Terahertz Spectra of Crystalline Pharmaceuticals: Terahertz Spectroscopy and Solid-State Density Functional Theory Study of (S)-(+)-Ibuprofen and (RS)-Ibuprofen
چکیده انگلیسی
The potential applications of terahertz (THz) spectroscopy in the analysis of pharmaceutical products in their crystalline state have prompted the need for a more thorough understanding of the fundamental vibrational motions contributing to the THz spectra. The detection of variations in crystal structure and the reliable assignment of observed THz absorption features can be aided by the use of solid-state density functional theory (DFT). In this study, solid-state DFT with periodic boundary conditions was used to simulate the crystalline structure and assign the experimental THz spectra (10-90 cm−1) of the enantiomerically pure and racemic forms of the common pharmaceutical compound ibuprofen. The results clearly demonstrate the capabilities of DFT methodologies to accurately reproduce the THz spectra of large complicated molecular systems and provide insight into the internal and external vibrational motions that form the basis of THz spectroscopy.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Pharmaceutical Sciences - Volume 100, Issue 3, March 2011, Pages 1116-1129
نویسندگان
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