title: Electronic structure and UV spectrum of fenofibrate in solutions.
abstract: The structure and UV spectra of fenofibrate have been evaluated in gas phase and in solutions using time dependent density functional theory (TDDFT) method at the B3LYP/6-31G(d), B3LYP/6-311G(d,p) and B3LYP/6-311++G(d,p) levels. The solvent effects have been taken into account based on the polarizable continuum model (PCM). The computed results appear that the introduction of dielectric medium has slight effect on the molecular geometry of fenofibrate. There is one allowed excited state presenting the strongest oscillator strength in the UV region, which is associated with the HOMO-->LUMO and HOMO-1-->LUMO transition both in gas phase and in solutions. The prediction of the lambda(max) in THF, ethanol and DMSO is 285 nm, 286 nm and 287 nm, respectively, which are in a good agreement with experimental data of 284 nm, 285 nm and 288 nm. The results demonstrate that TDDFT-PCM is a useful tool for study of the electronic absorption in solutions.
authors.affiliation: Key Laboratory for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing, PR China.
authors.forename: Yuan
authors.initials: Y
authors.lastname: Le
authors.forename: Jian-Feng
authors.initials: JF
authors.lastname: Chen
authors.forename: Min
authors.initials: M
authors.lastname: Pu
mesh_terms: D004121:Dimethyl Sulfoxide; D000431:Ethanol; D011345:Fenofibrate / Q000737:chemistry*; D005663:Furans; D008958:Models, Molecular; D019999:Pharmaceutical Solutions; D012997:Solvents; D013056:Spectrophotometry, Ultraviolet; D014867:Water
chemical_list: D005663:Furans; D019999:Pharmaceutical Solutions; D012997:Solvents; D014867:Water; D000431:Ethanol; C018674:tetrahydrofuran; D011345:Fenofibrate; D004121:Dimethyl Sulfoxide