Thermochemical study of the antioxidant activity of some hydroxycoumarins

This work reports a combined thermochemical experimental and computational study on 6-hydroxycoumarin. The standard (p degrees = 0.1 MPa) molar enthalpy of formation in the condensed state of this compound was derived from the standard molar energy of combustion in oxygen at T = 298.15 K, measured by combustion calorimetry. Calvet microcalorimetry was used to derive the standard molar enthalpy of sublimation. By combining these values, the standard molar enthalpy of formation in the gaseous phase, at T = 298.15 K,-(339.8 +/- 2.4) kJ.mol-1 was derived.Accurate quantum chemical calculations at the composite G3 and at the DLPNO-CCSD(T) levels of theory have also been conducted in order to characterize the energetics of all the hydroxycoumarins studied and their rad-icalar related species, allowing us to further support our experimental measurements and to adequately quantify and rationalize the antioxidant activity of these systems.

Automated summary

This study presents an experimental and computational investigation on 6-hydroxycoumarin. The standard molar enthalpy of formation in the condensed state and in the gaseous phase were determined through combustion calorimetry and quantum chemical calculations, respectively. The results from both experimental and computational approaches support each other and contribute to a better understanding of the antioxidant activity of these compounds.