We have utilized density functional theory (DFT) computations (M06 and WB97XD) to design and characterize novel homoatomic zinc(I) organometallic complexes containing the NHC→ZnI–ZnI←NHC core (NHC = N-heterocyclic carbenes). The computed Zn–Zn bond length and energy are consistent with those experimentally observed for Cp*Zn−ZnCp* (Cp* = C5Me5) and other complexes. These and other structural and energetic data suggest that such computationally designed organozinc compounds should be viable targets for synthesis. These compounds would represent a new class of low-valent organozinc and zinc–zinc bonded complexes with potential novel reactivities, thereby expanding and enriching the chemistry low-valent zinc compounds.

Computational design of novel low-valent zinc complexes with Zn–Zn bonds

252nd National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.