Author: Daniel Lefrancois

0000000000775315

AUTHOR

Daniel Lefrancois

0000-0002-6128-8234

showing 1 related works from this author

Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6π] Photocyclizations

2017

Vinylogous Nazarov-type cyclizations yield seven-membered rings from butadienyl vinyl ketones via a photochemical [6π] photocyclization followed by subsequent isomerization steps. The mechanism of this recently developed method was investigated using unrestricted DFT, SF-TDDFT, and CASSCF/NEVPT2 calculations, suggesting three different pathways that lead either to pure trans, pure cis, or mixed cis/trans configured products. Singlet biradicals or zwitterions occur as intermediates. The computational results are supported by deuterium-labeling experiments.

010405 organic chemistryChemistryStereochemistryYield (chemistry)Organic ChemistrySinglet state010402 general chemistrySelectivity01 natural sciencesIsomerizationCis–trans isomerism0104 chemical sciencesThe Journal of Organic Chemistry

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