title: Mechanism of Silver-Mediated Geminal Difluorination of Styrenes with a Fluoroiodane Reagent: Insights into Lewis-Acid-Activation Model.
abstract: Fluorination mediated by the cyclic hypervalent fluoroiodane reagent (1) often requires an exogenous Lewis acid. The widely accepted Lewis-acid-activation model is that a given Lewis acid binds to the oxygen atom of 1 (O-coordination) to polarize the I-O bond. Computational studies of silver-mediated geminal difluorination of styrenes with 1 reveal a new "F-coordination" model that is energetically much preferred over the commonly accepted "O-coordination" model. The calculations rationalize the regioselective formation of the geminal difluorination product.
authors.forename: Biying
authors.initials: B
authors.lastname: Zhou
authors.forename: Taishan
authors.initials: T
authors.lastname: Yan
authors.forename: Xiao-Song
authors.initials: XS
authors.lastname: Xue
authors.affiliation: Center of Basic Molecular Science, Department of Chemistry, Tsinghua University , Beijing 100084, China.
authors.forename: Jin-Pei
authors.initials: JP
authors.lastname: Cheng