A theoretical study of the energy of hypofluorous acid, HOF

摘要

Anabinitiomolecular orbital study of the dissociation energy of HOF based on the newly developed G1 method is presented. The results indicate that the value of &Dgr;H○f0of gaseous HOF derived by Berkowitz, Appelman, and Chupka should be reexamined and that the best experimentally derived value of &Dgr;H○f0of HOF is −19.9 kcal/mol, corresponding to a dissociation energyD0(HO–F) of 47.5 kcal/mol.