Abstract by James Coombs
Chemistry and Biochemistry
Using Density Functional Theory to Understand the Spin Crossover mechanism for Dinuclear Nickel Catalysis
The direct metal-metal bond in homodinuclear transition metal catalysts have the potential for increased reactivity and different selectivity compared with mononuclear analogues. The dinuclear (i-PrNDI)Ni2(C6H6) (NDI=naphthyridine-diimine) complex has been shown to catalyze the cyclization of several unsaturated vinylidenes. In this talk I will present density functional theory calculations that examine how this catalyst undergoes a spin-crossover mechanism with low barriers for oxidative addition and reductive elimination.