title: Density functional theory study on the molecular structure and vibration spectra of fenbufen.
abstract: 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.
authors.affiliation: Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang 325035, China.
authors.forename: Yue
authors.initials: Y
authors.lastname: Yang
authors.forename: Hongwei
authors.initials: H
authors.lastname: Gao
mesh_terms: D000894:Anti-Inflammatory Agents, Non-Steroidal / Q000737:chemistry*; D008958:Models, Molecular; D010654:Phenylbutyrates / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D000894:Anti-Inflammatory Agents, Non-Steroidal; D010654:Phenylbutyrates; C010725:fenbufen