کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1232318 1495271 2012 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles study on the molecular structure and vibrational spectra of ketoprofen
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
First principles study on the molecular structure and vibrational spectra of ketoprofen
چکیده انگلیسی

The aim of this work was to compare the performance of different DFT methods at different basis sets in predicting geometry and vibration spectrum of ketoprofen. The molecular geometry and vibrational frequencies of ketoprofen have been calculated using five different density function theory (DFT) methods, including LSDA, B3LYP, mPW1PW91, B3PW91 and HCTH, with various basis sets, including 6-311G, 6-311+G, 6-311++G, 6-311+G (d, p) and 6-311++G (2d, 2p). The results indicate that mPW1PW91/6-311++G (2d, 2p) level is clearly superior to all the remaining density functional methods in predicting the bond lengths and bond angles of ketoprofen. Mean absolute deviations between the calculated harmonic and observed fundamental vibration frequencies for each method shows that LSDA/6-311G method is the best to predict vibrational spectra of ketoprofen comparing other DFT methods.

Graphical AbstractFigure optionsDownload as PowerPoint slideHighlights
► The molecular structures and vibration spectra of ketoprofen were studied.
► The uniform scaling method was used to improve the calculated frequencies.
► We examined the performance of the different DFT and basis sets.
► MPW1PW91/6-311++G (2d, 2p) is the best for predicting the structure of ketoprofen.
► LSDA/6-311G is the best for predicting the vibration spectra of ketoprofen.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 97, November 2012, Pages 329–339
نویسندگان
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