Anti-electrostatic hydrogen bonding between anions of ionic liquids: a density functional theory study
Junwu Chen, Kun Dong, Lei Liu, Xiangping Zhang, Suojiang Zhang
Abstract
O dimer ≈ cationic dimer > anionic dimer. The energy decomposition analysis indicates that induction and dispersion interactions are the crucial factors to overcome strong Coulomb repulsions, forming inter-anionic HBs. Finally, the presence of inter-anionic HBs in the ionic cluster has been confirmed by a global minimum search for a system containing two ionic pairs. Even though hydroxyl-functionalized cations are more likely to form HBs with anions, there are still inter-anionic HBs between hydroxyl groups in the low-lying structures. Our studies broaden the understanding of HBs in ionic liquids and support the recently proposed concept of anti-electrostatic HBs.
Topics & Concepts
DimerCationic polymerizationChemistryIonic bondingHydrogen bondDensity functional theoryIonBinding energyComputational chemistryIonic liquidCrystallographyInorganic chemistryMoleculePolymer chemistryOrganic chemistryCatalysisPhysicsNuclear physicsIonic liquids properties and applicationsInorganic and Organometallic ChemistryChemical and Physical Properties in Aqueous Solutions