Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation
Elliot Rossomme, William Hart‐Cooper, William J. Orts, Colleen McMahan, Martin Head‐Gordon
Abstract
to afford 6PPD hydroquinone and, ultimately, 6PPDQ. This mechanism directly links the toxicity of 6PPDQ to the antiozonant function of 6PPD. These results have significant implications for development of alternative antiozonants, which are discussed.
Topics & Concepts
QuinoneChemistryHydroquinoneDensity functional theoryNatural rubberComputational chemistryOzoneCombinatorial chemistryMechanism (biology)Adiabatic processPhotochemistryBiochemical engineeringStereochemistryOrganic chemistryThermodynamicsPhysicsEngineeringQuantum mechanicsFree Radicals and AntioxidantsChemical Reactions and MechanismsPhotochemistry and Electron Transfer Studies