The Journal of Chemical Physics · 1987 · 62 citations · 14 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryQuantum ChemistryAb Initio MethodsChemical BondingCluster ChemistryCluster CompoundsMolecular BondingMolecular StructureAb Initio CalculationsAb Initio Molecular CalculationsBonding StructureCluster ReactivityEnthalpyPulsed Electron BeamsTemperature DependenceTetrahedral Complexes
The temperature dependence of the equilibria F−+C6H6=F−(C6H6) and F−+C6F6=F−(C6F6) was measured using a pulsed electron beam mass spectrometer. The −ΔH° values obtained are 15.3 and 27.5 kcal/mol, respectively. The measured enthalpy changes are reproduced by the ab initio MO calculations. While F−(C6H6) involves a moderately strong hydrogen bond, the covalent bond is formed in the cluster F−(C6F6) (i.e., tetrahedral structure).
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