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- Gonell, Sergio; Massey, Marsha D.; Moseley, Ian P.; Schauer, Cynthia K.; Muckerman, James T.; Miller, Alexander J. M.
- Journal of the American Chemical Society 2019 v.141 no.16 pp. 6658-6671
- carbenes; carbon dioxide; carbon monoxide; catalysts; catalytic activity; heterocyclic nitrogen compounds; isomerization; isomers; ligands; nuclear magnetic resonance spectroscopy; ruthenium; stereochemistry
- ... A comprehensive mechanistic study of electrocatalytic CO₂ reduction by ruthenium 2,2′:6′,2″-terpyridine (tpy) pyridyl-carbene catalysts reveals the importance of stereochemical control to locate the strongly donating N-heterocyclic carbene ligand trans to the site of CO₂ activation. Computational studies were undertaken to predict the most stable isomer for a range of reasonable intermediates in C ...
- Sung, Siyoung; Li, Xiaohui; Wolf, Lucienna M.; Meeder, Jeremy R.; Bhuvanesh, Nattamai S.; Grice, Kyle A.; Panetier, Julien A.; Nippe, Michael
- Journal of the American Chemical Society 2019 v.141 no.16 pp. 6569-6582
- carbon dioxide; catalysts; catalytic activity; electrochemistry; feedstocks; fuels; protonation; synergism
- ... The electrocatalytic reduction of carbon dioxide (CO₂) could be a powerful tool for generating chemical fuels and feedstock molecules relevant to the chemical industry. One of the major challenges for molecular catalysts remains the necessity of high overpotentials, which can be overcome by identifying novel routes that improve the energetic reaction trajectory of critical intermediates during cat ...