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The thermodynamic properties of dibenzofurans (DFs), xanthones (XTs) and an- thraquinones (AQs) with one and two positions substituted with hydroxyls in the ideal gas state at 298.15 K and 1.013×10~5 pa were calculated at the B3LYP/6-311G~* level using Gaussian 03 program. The isodesmic reactions were designed to calculate the standard free energy of formation (Δ_fG~e). Three types of hydrogen bonds exist in the three kinds of chemicals and their bond energies were ascertained as 7-15, 15-23 and 49-58 kJ·mol~(-1) respectively by comparing the Δ_fG~e values. Electronic density topology analysis was applied to validate the strength of bond.
The thermodynamic properties of dibenzofurans (DFs), xanthones (XTs) and an-thraquinones (AQs) with one and two positions substituted with hydroxyls in the ideal gas state at 298.15 K and 1.013 × 10 ~ 5 pa were calculated at the B3LYP / 6 -311G ~ * level using Gaussian 03 program. The isodesmic reactions were designed to calculate the standard free energy of formation (Δ_fG ~ e). Three types of hydrogen bonds exist in the three kinds of chemicals and their bond energies were ascertained as 7- 15, 15-23 and 49-58 kJ · mol ~ (-1) respectively by comparing the Δ_fG ~ e values. Electronic density topology analysis was applied to validate the strength of bond.