title: Understanding the exceptional hydrogen-atom donor characteristics of water in Ti(III)-mediated free-radical chemistry.
abstract: In recent years solid evidence of HAT reactions involving water as hydrogen atom source have been presented. In this work we demonstrate that the efficiency of titanocene(III) aqua complexes as an unique class of HAT reagents is based on two key features: (a) excellent binding capabilities of water toward titanocene(III) complexes and (b) a low activation energy for the HAT step. The theory has predictive capabilities fitting well with the experimental results and may aid to find more examples of this remarkable radical reaction.
authors: Department of Organic Chemistry, Faculty of Sciences, University of Granada, Campus Fuentenueva s/n, E-18071 Granada, Spain.
authors: Miguel
authors: M
authors: Paradas
authors: Araceli G
authors: AG
authors: Campaña
authors: Tania
authors: T
authors: Jiménez
authors: Rafael
authors: R
authors: Robles
authors: J Enrique
authors: JE
authors: Oltra
authors: Elena
authors: E
authors: Buñuel
authors: José
authors: J
authors: Justicia
authors: Diego J
authors: DJ
authors: Cárdenas
authors: Juan M
authors: JM
authors: Cuerva
mesh_terms: D005609:Free Radicals / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D013237:Stereoisomerism; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D005609:Free Radicals; D009942:Organometallic Compounds; D014867:Water; C406884:titanocene; D006859:Hydrogen