The sulfate anion radical (SO4) is a reactive oxidant formed in the autoxidation chain of sulfur dioxide. Recently, other formation pathways to SO4 for have been reported. This work investigated th
Over 75% of all chemicals and fuels require the use of a catalyst in their generation. However, despite their ubiquity, very little is known on the atomic and molecular...
Zirconocene−1-aza-1,3-diene complexes, [Me2Si(C5H4)2]Zr[N(Ar)CHCHCH(Ph)] (Ar = Ph, 2a; Ar = p-MeOC6H4, 2b) and Cp2Zr[N(Ar)CHCHCH(Ph)] (Ar = Ph, 3a; Ar = p-MeOC6H4, 3b), have been synthesized and cha
Pathways involving possible conical intersections and radicaloid intermediates on the potential energy surface for the photocycloaddition of ethene to benzene have been studied using CASSCF geometry o
