Quantum Chemical Analyses of BH4- and BH3 OH- Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force.


Biomimetic hydride transfer catalysts are a promising route to efficiently convert CO2 into more useful products, but a lack of understanding about their atomic-scale reaction mechanisms slows their development. To this end, we report a computational quantum chemistry study of how aqueous solvation influences CO2 reduction reactions facilitated by sodium… (More)
DOI: 10.1002/cphc.201700608