Abstract
The electronic properties of the unstable product of a Zr/Co heterobimetallic complex and pyrazine are explored by trying to emulate the observed charge transfer in similar reactions with several pyrazine derivatives. A series of products are proposed that demonstrate simple ligand exchange and fail to recreate the observed charge transfer but are informative about what is required to induce charge transfer and the steric constraints of a reaction. Orbital energies are calculated using density functional theory, showing that pyrazine's low energy π orbitals are what facilitate the charge transfer. Speculation into the unstable species that produces the charge transfer leads to a dichotomy between a bridging pyrazine species or a ligand exchange product, which hinges on the steric restrictions of the reaction.