Predicting reactivity and stereoselectivity in the Nazarov reaction: a combined computational and experimental study.


The Nazarov reaction of pentadienyl cations generated by protonation of either dienones or alkoxytrienes has been examined in detail both experimentally and by DFT calculations. In particular, calculations at the B3LYP/6-311G** level of theory accurately predicted, and accounted for, the outcome of the Brønsted acid catalyzed electrocyclization of 4pi… (More)
DOI: 10.1002/chem.200801030


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