Ultrafast photoisomerization mechanism of azaborine revealed by nonadiabatic molecular dynamics simulations
Sangmin Jeong, Eunji Park, Joonghan Kim, Kyung Hwan Kim
Abstract
a prefulvene-like intermediate (path 2), and formation of the Dewar isomer as a photoproduct (path 3). Our results confirmed that the photoisomerization of azaborine follows the energetically favored pathway predicted by the previous minimum energy path (MEP) calculations, exclusively forming the Dewar isomer, which is consistent with the experimental observations. Additionally, despite the low quantum yield found in our simulations, the high-level excitation energy calculations support the complete conversion observed in the experiments.
Topics & Concepts
PhotoisomerizationUltrashort pulseMechanism (biology)Dynamics (music)Molecular dynamicsChemical physicsChemistryComputational chemistryPhotochemistryPhysicsIsomerizationQuantum mechanicsLaserCatalysisOrganic chemistryAcousticsRadical Photochemical ReactionsLuminescence and Fluorescent MaterialsSpectroscopy and Quantum Chemical Studies