Posts Tagged ‘energy surface’

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).

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Dynamic effects in nucleophilic substitution at trigonal carbon.

Monday, July 16th, 2012
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Singleton and co-workers have produced some wonderful work showing how dynamic effects and not just transition states can control the outcome of reactions. Steve Bachrach’s blog contains many examples, including this recent one.

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