Unravelling the strain-promoted [3+2] cycloaddition reactions of phenyl azide with cycloalkynes from the molecular electron density theory perspective
Luís R. Domingo, Nivedita Acharjee
Abstract
The increase of the strain not only increases the reaction rate and the exothermic character of these reactions, but also changes the mechanism for the small cycloalkynes from a non-polar to a polar reaction.
Topics & Concepts
ChemistryCycloadditionExothermic reactionPolarStrain (injury)Mechanism (biology)AzidePerspective (graphical)Reaction mechanismComputational chemistryPhotochemistryOrganic chemistryCatalysisEpistemologyAstronomyPhysicsInternal medicineArtificial intelligencePhilosophyMedicineComputer scienceOrganic Chemistry Cycloaddition ReactionsClick Chemistry and ApplicationsMachine Learning in Materials Science