Monomeric half-sandwich rhodium hydride complexes have been shown to catalytically produce hydrogen gas, which could be used as an alternative to fossil fuels. However, relatively little is known about the properties of these complexes. Here, a computational study was done on [Cp*Rh(III)(dppb)]H (Cp* = pentamethylcyclopentadienyl, dppb = bis(diphenylphosphino)benzene) and two other rhodium (III) complexes to predict the effect of the bite angle on their stability. Geometries, NMR shielding, and IR spectra were calculated using a variety of functionals and basis sets and compared to experimental results of [Cp*Rh(dppb)] complexes. BP86-D3 with the SDD basis set for Rh and 6-31G(d) is the most accurate method to predict the structure of rhodium (III) complexes. ΔΔG values were determined to compare the catalytic cycles of the different rhodium complexes to the reference cycle of [Cp*Rh(III)(dppb)]. In addition, the correlations between various structural properties and ΔΔG values were studied.

Quantum chemistry simulations of rhodium(III) catalysts for hydrogen production

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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