K. N. Houk

TL;DR: Theoretical calculations were performed on the 1, 3-dipolar cycloaddition reactions of 24 1,3-dipoles with ethylene and acetylene to determine an accurate method that is practical for large systems and assess their accuracies.

TL;DR: DFT (M06-2X) calculations show that the preferred pathway involves an iodonium cation intermediate and proceeds via an energetically concerted transition state, through hydride transfer followed by the spontaneous C-N bond formation, which leads to the experimentally observed amination at a chiral center without loss of stereochemical information.

TL;DR: Quantum chemical calculations are used to investigate the experimentally measured reactivities of cyclic dienes and cycloalkenones in the Diels-Alder reaction.

TL;DR: This Account describes how the groups have analyzed and predicted bioorthogonal cycloaddition reactivity using the distortion/interaction model and how the experimental collaborators have employed these insights to create new bioortho-cycloadditions.

TL;DR: In this article, the AMBER* force field was simulated by the passage of the bis-p-phenylene-34-crown-10 macrocycle over four 4-R-phenyl-bis(4-tert-butyl-pharmyl)-methane model stoppers.