Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions
Ardita Kilaj, Silvan Käser, Jia Wang, Patrik Straňák, Max Schwilk, Lei Xu, O. Anatole von Lilienfeld, Jochen Küpper, Markus Meuwly, Stefan Willitsch
Abstract
-conformer compared to the experiment. The present study points to the important role of molecular geometry even in strongly reactive exothermic systems and illustrates striking differences in the reactivity of individual conformers in gas-phase ion-molecule reactions.
Topics & Concepts
IonCoulombCalciumChemistryState (computer science)Chemical physicsCrystallographyComputational chemistryPhysicsQuantum mechanicsComputer scienceOrganic chemistryElectronAlgorithmChemical Thermodynamics and Molecular StructureChemical Reactions and MechanismsChemical Reaction Mechanisms