TY - JOUR

T1 - Calorimetric and computational study of 7-hydroxycoumarin

AU - Sousa, Clara C.S.

AU - Matos, M. Agostinha R.

AU - Morais, Victor M.F.

N1 - Funding Information:
Thanks are due to Fundação para a Ciência e a Tecnologia, F.C.T., Lisbon, Portugal, and to FEDER for financial support to Centro de Investigação em Química of the University of Porto (CIQ-UP) . Clara C.S. Sousa thanks the F.C.T. for the award of her doctoral scholarship (BD/19650/2004).

PY - 2011/10

Y1 - 2011/10

N2 - The standard (p° = 0.1 MPa) molar energy of combustion in oxygen, at T = 298.15 K, of 7-hydroxycoumarin was measured by static bomb calorimetry. The value of the standard molar enthalpy of sublimation was obtained by Calvet microcalorimetry and corrected to T = 298.15 K. Combining these results, the standard molar enthalpy of formation of the compound, in the gas phase, at T = 298.15 K, has been calculated, -(337.5 ± 2.3) kJ · mol -1. The values for the temperature of fusion, Tfusion, and for the fusion enthalpy, at T = Tfusion, are also reported. Additionally, high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets, the MC3BB and MC3MPW methods and more accurate correlated computational techniques of the MCCM suite have been performed for the compound. The agreement between experiment and theory gives confidence to estimate the enthalpy of formation of the remaining hydroxycoumarins substituted in the benzene ring.

AB - The standard (p° = 0.1 MPa) molar energy of combustion in oxygen, at T = 298.15 K, of 7-hydroxycoumarin was measured by static bomb calorimetry. The value of the standard molar enthalpy of sublimation was obtained by Calvet microcalorimetry and corrected to T = 298.15 K. Combining these results, the standard molar enthalpy of formation of the compound, in the gas phase, at T = 298.15 K, has been calculated, -(337.5 ± 2.3) kJ · mol -1. The values for the temperature of fusion, Tfusion, and for the fusion enthalpy, at T = Tfusion, are also reported. Additionally, high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets, the MC3BB and MC3MPW methods and more accurate correlated computational techniques of the MCCM suite have been performed for the compound. The agreement between experiment and theory gives confidence to estimate the enthalpy of formation of the remaining hydroxycoumarins substituted in the benzene ring.

KW - Calorimetry

KW - Computational methods

KW - Energy

KW - Thermochemistry

UR - http://www.scopus.com/inward/record.url?scp=80955178921&partnerID=8YFLogxK

U2 - 10.1016/j.jct.2011.04.015

DO - 10.1016/j.jct.2011.04.015

M3 - Article

AN - SCOPUS:80955178921

SN - 0021-9614

VL - 43

SP - 1435

EP - 1440

JO - Journal of Chemical Thermodynamics

JF - Journal of Chemical Thermodynamics

IS - 10

ER -