Unraveling the kinetics and molecular mechanism of gas phase pyrolysis of cubane to [8]annulene
Ahmad Seif, Luís R. Domingo, Ehsan Zahedi, Temer S. Ahmadi, Elham Mazarei
Abstract
Kinetic and electron density flows are studied theoretically for the gas phase pyrolysis of cubane via its cage opening to bicyclooctatriene and then thermal rearrangement of bicyclooctatriene to produce [8]annulene which is the experimentally observed major product.
Topics & Concepts
AnnuleneCubanePyrolysisGas phaseKineticsKinetic energyChemistryPhase (matter)Chemical physicsMechanism (biology)Computational chemistryCrystallographyPhysical chemistryOrganic chemistryPhysicsCrystal structureQuantum mechanicsAdvanced Chemical Physics StudiesCatalysis and Oxidation ReactionsSynthesis and Properties of Aromatic Compounds