The photodissociation of solvated cyclopropanone and its hydrate explored <i>via</i> non-adiabatic molecular dynamics using ΔSCF
Eva Vandaele, Momir Mališ, Sandra Luber
Abstract
the formation of hydrogen bonds. Excitation to the first singlet excited state shows an asymmetric pathway with cyclopropanone hydrate and propionic acid as the main photoproducts.
Topics & Concepts
ChemistryExcited statePhotodissociationSinglet stateHydratePhotochemistryAqueous solutionMolecular dynamicsClathrate hydrateAdiabatic processComputational chemistryPhysical chemistryAtomic physicsThermodynamicsOrganic chemistryPhysicsPhotochemistry and Electron Transfer StudiesAtmospheric Ozone and ClimateSpectroscopy and Quantum Chemical Studies