title: Reaction specificity of a titanium(IV)-porphyrin complex to hydrogen peroxide in view of an Ab initio study.
abstract: A Ti-TPyP reagent, i.e. an acidic aqueous solution of oxo[5,10,15,20-tetra(4-pyridyl)porphyrinato]titanium(IV) complex, TiO(tpyp), was previously developed as a highly sensitive and specific reagent for determining hydrogen peroxide. In the present work, the reaction specificity of the TiO(tpyp) complex to hydrogen peroxide was clarified based on ab initio calculations. The results provide a well-grounded argument for determining hydrogen peroxide using the Ti-TPyP reagent experimentally.
authors.affiliation: Tokyo University of Pharmacy and Life Sciences, Horinouchi, Hachioji, Tokyo, Japan. takamura@ps.toyaku.ac.jp
authors.forename: Kiyoko
authors.initials: K
authors.lastname: Takamura
authors.forename: Chiyo
authors.initials: C
authors.lastname: Matsubara
authors.forename: Takatoshi
authors.initials: T
authors.lastname: Matsumoto
mesh_terms: D003198:Computer Simulation; D006861:Hydrogen Peroxide / Q000032:analysis*; D008665:Metalloporphyrins / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D014025:Titanium / Q000737:chemistry*
chemical_list: D008665:Metalloporphyrins; D009942:Organometallic Compounds; D011166:Porphyrins; C530425:oxo(5,10,15,20-tetra(4-pyridyl)porphyrinato)titanium(IV); D006861:Hydrogen Peroxide; D014025:Titanium