Becke3LYP/6-31G* calculations predict a small energy of concert for the Diels–Alder reaction of o-benzyne with benzene, and force-field calculations indicate that steric interactions and transannular strain are responsible for the regiospecificity of the Diels–Alder reaction between o-benzyne and its host hemicarcerand.
B. R. Beno, Chem. Commun., 1998, 301 DOI: 10.1039/A707671A
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