Proton in the ring: spectroscopy and dynamics of proton bonding in macrocycle cavities
Francisco Gámez, Juan Ramón Avilés‐Moreno, Giel Berden, Jos Oomens, Bruno Martı́nez−Haya
Abstract
Molecular Dynamics computations are employed to elucidate the structural effects associated with proton diffusion and its entanglement with the conformational and vibrational dynamics of the protonated host.
Topics & Concepts
ProtonRing (chemistry)ElectronegativityChemistryFlexibility (engineering)SpectroscopyCrystallographyHydrogen bondMolecular dynamicsChemical physicsComputational chemistryMoleculePhysicsOrganic chemistryNuclear physicsMathematicsStatisticsQuantum mechanicsSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesPhotochemistry and Electron Transfer Studies