Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study

The standard molar enthalpies of formation in the gas phase at T = 298.15 K for 43 furan derivatives were calculated using the DLPNO–CCSD(T1)/CBS method in conjunction with isodesmic-type reactions to assess the accuracy of experimental data reported in the literature. The high accuracy of the experimental data was confirmed for almost half of the studied compounds (44%). For the remaining furans, the discrepancy between the experimental and theoretical values is larger than 5–70 kJ·mol–1, and additional experimental measurements are obviously required to determine more accurate values of the enthalpy of combustion and/or enthalpy of phase change. The experimental enthalpies of formation of 12 furans are recommended as benchmark reference values for use in thermochemical calculations of furan-based compounds.