title: pH- and wavelength-dependent photodecarboxylation of ketoprofen.
abstract: The pH- and wavelength-dependent pathways for the photodecarboxylation of ketoprofen (KP) were mapped by CASSCF/CASPT2 computations. The decarboxylation of the basic form (KP(-)) was found to start from a long-distance charge transfer (CT) excited state when populated by photoexcitation at 330 nm. A short-distance CT excited state populated with photoexcitation at λ < 260 nm appears to be responsible for the decarboxylation of the acidic form (KP). The H(2)O molecules function as a bridge to assist proton transfer in the reactions examined here.
authors.affiliation: Department of Chemistry, Beijing Normal University , Xin-wai-da-jie 19#, Beijing 100875, People's Republic of China.
authors.forename: Yanchang
authors.initials: Y
authors.lastname: Xu
authors.forename: Xuebo
authors.initials: X
authors.lastname: Chen
authors.forename: Wei-Hai
authors.initials: WH
authors.lastname: Fang
authors.forename: David Lee
authors.initials: DL
authors.lastname: Phillips
mesh_terms: D000894:Anti-Inflammatory Agents, Non-Steroidal / Q000737:chemistry*; D006863:Hydrogen-Ion Concentration; D007660:Ketoprofen / Q000737:chemistry*; D015394:Molecular Structure; D055668:Photochemical Processes
chemical_list: D000894:Anti-Inflammatory Agents, Non-Steroidal; D007660:Ketoprofen