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


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.