Jennifer Green and co-workers at Oxford University use density functional theory to look at the reductive di- tri- and tetramerization of CO. They look at the linear yne diolate complex which forms if there is no further CO to react with the dimeric C2O2 reaction intermediate, amongst other intermediates. With the insight provided by this computational study a better understanding can be gained of Fischer-Tropsch chemistry.
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Reductive coupling of carbon monoxide by U(III) complexes—a computational study
Georgina Aitken, Nilay Hazari, Alistair S. P. Frey, F. Geoffrey N. Cloke, O. Summerscales and Jennifer C. Green
Dalton Trans., 2011, DOI: 10.1039/C1DT10692A
