Posts Tagged ‘flat energy potential’

A better model for the mechanism of Lithal (LAH) reduction of cinnamaldehyde?

Friday, April 10th, 2015
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Previously on this blog: modelling the reduction of cinnamaldehyde using one molecule of lithal shows easy reduction of the carbonyl but a high barrier at the next stage, the reduction of the double bond. Here is a quantum energetic exploration of what might happen when a second LAH is added to the brew (the usual ωB97XD/6-311+G(d,p)/SCRF=diethyl ether).