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Israel Fernández and F. Matthias Bickelhaupt Origin of the “endo rule” in Diels–Alder reactions Journal of Computational Chemistry 35

Article first published online: 25 NOV 2013 | DOI: 10.1002/jcc.23500

Thumbnail image of graphical abstract

The image represents what happens as the methylene moiety of cyclopentadiene runs into the oxygen lone-pair electrons of maleic anhydride in the [4 + 2] cycloaddition reaction between the two molecules. Density functional computations show that this steric mechanism, not a difference in orbital interactions, causes the endo selectivity in this Diels–Alder reaction.

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