title: Quantum chemistry study of molecular structure and vibrational spectrum of naproxen.
abstract: The purpose of this research was to compare the performance of different DFT methods at different basis sets in predicting geometry and vibrational spectrum of naproxen. The molecular structure and infrared spectrum of naproxen was studied. Quantum chemical calculations using density functional theory (DFT) with functions LSDA, B3LYP, B3PW91, BPV86, mPW1PW91 and PBEPBE at various basis set levels (LANL2DZ, SDD, 3-21G, 6-31G, 6-311G and STO-3G) were performed. The computed result indicates that LSDA/6-311G level is distinctly superior to all the remaining DFT methods in predicting molecular structure of naproxen. The vibrational spectral analysis indicates the LSDA/3-21G level and LSDA/6-311G level are both better than the other methods at all the remaining basis sets.
authors: Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang 325035, China.
authors: Lekun
authors: L
authors: Liu
authors: Hongwei
authors: H
authors: Gao
mesh_terms: D008956:Models, Chemical; D008968:Molecular Conformation; D009288:Naproxen / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D014732:Vibration
chemical_list: D009288:Naproxen