کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1235041 | 1495267 | 2013 | 8 صفحه PDF | دانلود رایگان |
This paper examines the comparative performance of different density functional theory (DFT) methods at various basis sets in predicting molecular and vibration spectra of gamma-oxo-[1,1′-biphenyl]-4-butanoic acid (fenbufen). DFT methods including mPW1PW91, HCTH, SVWN, PBEPBE, B3PW91 and B3LYP were investigated. Different basis sets including LANL2DZ, SDD, LANL2MB, CEP-4G, CEP-31G, and CEP-121G were also considered. It is remarkable that the mPW1PW91/LANL2DZ and mPW1PW91/SDD levels are clearly superior to all of the remaining DFT levels in predicting the structure of fenbufen. The calculated results also indicate that SVWN/LANL2DZ level show better performance in the vibration spectra prediction of fenbufen comparing other DFT methods.
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► In this study we study the molecular structures and vibration spectra of fenbufen.
► Wavenumber-linear scaling (WLS) method was applied to correct the calculated harmonic frequencies.
► mPW1PW91/LANL2DZ (SDD) is the best method for predicting the structure of fenbufen.
► SVWN/LANL2DZ is the best method for predicting the vibration spectra of fenbufen.
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 101, 15 January 2013, Pages 119–126