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Dual Activation of Aromatic Diels–Alder Reactions

The unusually fast Diels–Alder reactions of [5]cyclophanes were analyzed by DFT at the BLYP‐D3(BJ)/TZ2P level of theory. The computations were guided by an integrated activation‐strain and Kohn–Sham molecular orbital analysis. It is revealed why both [5]metacyclophane and [5]paracyclophane exhibit a...

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Detalhes bibliográficos
Publicado no:Chemistry
Main Authors: Narsaria, Ayush K., Hamlin, Trevor A., Lammertsma, Koop, Bickelhaupt, F. Matthias
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6771859/
https://ncbi.nlm.nih.gov/pubmed/31111976
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/chem.201901617
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