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How Lewis Acids Catalyze Diels-Alder Reactions.

ABSTRACT: The Lewis acid(LA)-catalyzed Diels-Alder reaction between isoprene and methyl acrylate was investigated quantum chemically using a combined density functional theory and coupled-cluster theory approach. Computed activation energies systematically decrease as the strength of the LA increases along the series I2

SUBMITTER: Vermeeren P

PROVIDER: S-EPMC7187354 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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How Lewis Acids Catalyze Diels-Alder Reactions.

Vermeeren Pascal P Hamlin Trevor A TA Fernández Israel I Bickelhaupt F Matthias FM

Angewandte Chemie (International ed. in English) 20200219 15

The Lewis acid(LA)-catalyzed Diels-Alder reaction between isoprene and methyl acrylate was investigated quantum chemically using a combined density functional theory and coupled-cluster theory approach. Computed activation energies systematically decrease as the strength of the LA increases along the series I2 <SnCl4 <TiCl4 <ZnCl2 <BF3 <AlCl3 . Emerging from our activation strain and Kohn-Sham molecular orbital bonding analysis wa ...[more]

PMID: 31944503

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