Electrostatics does not dictate the slip-stacked arrangement of aromatic π–π interactions
Kevin Carter-Fenk, John M. Herbert
Abstract
, where the sign of the quadrupolar interaction is reversed. Instead, the slip-stacked geometry emerges in both systems due to competition between dispersion and Pauli repulsion, with electrostatics as an ambivalent spectator. This revised interpretation helps to rationalize the persistence of offset π-stacking in larger polycyclic aromatic hydrocarbons and across the highly varied electrostatic environments that characterize π-π interactions in proteins.
Topics & Concepts
ElectrostaticsStackingSlip (aerodynamics)Enhanced Data Rates for GSM EvolutionPhysicsDispersion (optics)Chemical physicsLondon dispersion forceMaterials scienceChemistryNanotechnologyOpticsEngineeringThermodynamicsMoleculeQuantum mechanicsNuclear magnetic resonancevan der Waals forceTelecommunicationsCrystallography and molecular interactionsMolecular spectroscopy and chiralitySpectroscopy and Quantum Chemical Studies