Abstract by James Coombs
Chemistry and Biochemistry
Using Density Functional Theory to Understand the Spin Crossover Mechanism for Dinuclear Nickel Catalysis
Dinuclear compounds with direct metal-metal bonds have the potential for unique catalytic mechanisms. The homodinuclear (i-PrNDI)Ni2(C6H6) (NDI=naphthyridine-diimine) has shown to facilitate the cyclization of several vinyl chlorides In this talk I will present Density Functional Theory calculation that examine the catalytic mechanism, the role of spin-cross over in that mechanism, and how the addition of a strong reducing agent results in much faster release of the cyclized product.