کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1249585 1495990 2013 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure and vibrational spectroscopy of the fenbufen–β-cyclodextrin inclusion complex
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Structure and vibrational spectroscopy of the fenbufen–β-cyclodextrin inclusion complex
چکیده انگلیسی

The structure and host–guest interactions in the inclusion complex (179 atoms) of β-cyclodextrin with fenbufen are studied. Fenbufen, the biphenyl derivative γ-oxo-(1,1′-biphenyl)-4-butanoic acid, is a widespread analgesic and non-steroidal anti-inflammatory drug. Its inclusion complex with β-cyclodextrin improves the oral bioavailability and entails fewer side-effects. Optimized molecular structures, atomic net charges and vibrational spectra have been computed for the host and guest molecules, as well as for the inclusion complex. The functional density theory with the B3LYP/3-21+G method/basis set has been applied. The calculated vibrational frequencies have not been scaled, and the simulated spectra have been compared with those obtained experimentally. The host–guest interactions have been investigated in detail.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 69, November 2013, Pages 30–39
نویسندگان
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