BYU

Abstract by James Coombs

Personal Infomation


Presenter's Name

James Coombs

Degree Level

Masters

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

Daniel Ess

Title

Using Density Functional Theory to Understand the Spin Crossover Mechanism for Dinuclear Nickel Catalysis

Abstract

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.