Abstract by Anna Schouten
Chemistry and Biochemistry
Trajectory Study of Tungsten η2-Arene – Aryl Hydride Equilibria
Oxidative addition of arene C-H bonds in organometallic complexes is generally considered to occur through a sequence of coordination between the metal and the arene π bond followed by C-H bond cleavage, which results in formation of an aryl hydride. This talk will present quasiclassical trajectories showing that for the experimentally observed WTp(NO)(PMe3)(η2-benzene) to WTp(NO)(PMe3)(H)(Ph) equilibrium there is a cornucopia of reaction pathways with non-IRC connections and nonstatistical intermediates.