Abstract by James Coombs

Personal Infomation

Presenter's Name

James Coombs

Degree Level


Abstract Infomation


Chemistry and Biochemistry

Faculty Advisor

Daniel Ess


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.