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.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Surfaces, Coatings and Films
- Metals and Alloys
- Materials Chemistry