title: Interconvertible side-on- and end-on-bonded oxo-superoxo titanium ozonide complexes.
abstract: This report presents the preparation and characterization of two interconvertible titanium ozonide complexes using matrix-isolation infrared spectroscopy and density functional theory calculations (B3LYP/6-311+G(d)). The titanium atoms react with O2 to form primarily the inserted TiO2 molecules in solid argon, which further react with O2 to form OTi(eta2-O2)(eta2-O3) via a weakly bonded TiO2(O2)2 intermediate. The OTi(eta2-O2)(eta2-O3) complex is characterized as [(TiO)2+(O2-)(O3-)], that is, a side-on-bonded oxo-superoxo titanium ozonide complex. The side-on-bonded complex rearranges to a less stable end-on-bonded OTi(eta2-O2)(eta1-O3) isomer under 532 nm laser irradiation, while the reverse reaction (end-on to side-on) proceeds upon sample annealing.
authors.affiliation: Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysts and Innovative Materials, Advanced Materials Laboratory, Fudan University, Shanghai 200433, People's Republic of China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Gong
authors.forename: Mingfei
authors.initials: M
authors.lastname: Zhou
authors.forename: Shan Xi
authors.initials: SX
authors.lastname: Tian
authors.forename: Jinlong
authors.initials: J
authors.lastname: Yang