Density functional calculations on a diverse set of selected bimetallic complexes have proven useful in characterizing bonding and reaction mechanisms and in interpreting spectroscopic features. The chemical systems include iridium and chiral ruthenium complexes (such as Cp*Ir-dithiobenzoquinone and Cp*Ru-diphenylphosphinophenylethanol) conjoined with other transition metal complexes, for which we have modeled stereoselective π-complexation and electronic spectra, and palladium-based self-assembled nanocages, for which we have studied distinct binding sites of a guest platinum complex. The calculations primarily employ the B3LYP functional with correlation consistent basis sets, with time-dependent DFT for the excited states. Explicit solvent within a polarizable continuum is used to model solvation effects when solvent interactions are expected to be significant. These calculations test the ability of straightforward methods to accurately model systems of over 100 atoms and multiple metals.

DFT Calculations of spectra and binding mechanisms of bimetallic complexes

251st National Meeting (2016)

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