High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl

Abstract

The reliability of high level ab initio methods, specifically (G1, G2, and CBSQ) as well as hybrid (B3LYP) density functional theory methods were tested for computing bond dissociation energies and heats of formation on FOOCl, for which accurate values are available. These approaches were used for a computational study of energetic properties of FOOCl, for which there is no available data. The best computed values are 21.4 kcal/mol for the heat of formation of FOOCl, 7.1 kcal/mol for the heat of formation for FOOF, and 45.0 kcal/mol for FO–OF bond dissociation energy.