Density functional theory study on the molecular structure and vibration spectra of fenbufen.

Yue Yang, Hongwei Gao

Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang 325035, China.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2013 Jan 15

filter terms:

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. Copyright © 2012 Elsevier B.V. All rights reserved.

Citation

Yue Yang, Hongwei Gao. Density functional theory study on the molecular structure and vibration spectra of fenbufen. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2013 Jan 15;101:119-26