The effect of hydrogen bonding on the reactivity of OH radicals with prenol and isoprenol: a shock tube and multi-structural torsional variational transition state theory study
Samah Y. Mohamed, M. Monge-Palacios, Binod Raj Giri, Fethi Khaled, Dapeng Liu, Aamir Farooq, S. Mani Sarathy
Abstract
The reaction between prenol and isoprenol and the OH radical can proceed via OH addition to the double bond or by hydrogen abstraction. The branching ratios are governed by the intermolecular interactions between the reactants and multi-structural torsional anharmonicity.
Topics & Concepts
ChemistryArrhenius equationTransition state theoryReactivity (psychology)Hydrogen atom abstractionRadicalDouble bondPhysical chemistryPotential energy surfaceReaction rate constantActivation energyTransition statePhotochemistryComputational chemistryThermodynamicsKineticsOrganic chemistryMoleculeCatalysisMedicinePathologyQuantum mechanicsAlternative medicinePhysicsAdvanced Combustion Engine TechnologiesAtmospheric chemistry and aerosolsCombustion and flame dynamics