Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms
Debadarshini Mishra, Juan Reino-González, Razib Obaid, Aaron LaForge, Sergio Díaz‐Tendero, Fernando Martı́n, N. Berrah
Abstract
shows possible evidence of methyl roaming. Moreover, the electronic structure of this roaming methyl fragment could be responsible for the enhanced ionization also observed for this channel. Finally, comparison with similar studies done on ethanol and acetonitrile helps establish a correlation between the length of the alkyl chain and the likelihood of hydrogen migration.
Topics & Concepts
PhotoexcitationIsomerizationDissociation (chemistry)ChemistrySolvationFragmentation (computing)IonizationCoulomb explosionReaction dynamicsChemical physicsMolecular dynamicsUltrashort pulsePhotochemistrySpectroscopyMoleculeComputational chemistryIonLaserPhysical chemistryAtomic physicsExcited statePhysicsOrganic chemistryComputer scienceQuantum mechanicsOperating systemOpticsCatalysisMass Spectrometry Techniques and ApplicationsLaser-Matter Interactions and ApplicationsAdvanced Chemical Physics Studies