TY - JOUR
T1 - Thermochemistry of chromone- and coumarin-3-carboxylic acid
AU - Matos, M. Agostinha R.
AU - Sousa, Clara C.S.
AU - Morais, Victor M.F.
N1 - Funding Information:
Acknowledgements Thanks are due to Fundac¸ão para a Ciência e a Tecnologia, F.C.T., Lisbon, Portugal, and to FEDER for financial support to Centro de Investigac¸ão 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 - 2010/5
Y1 - 2010/5
N2 - The standard (p° = 0.1 MPa) molar enthalpies of formation in the condensed state of chromone-3-carboxylic acid and coumarin-3-carboxylic acid were derived from the standard molar energies of combustion in oxygen at T = 298.15 K, measured by combustion calorimetry. The standard molar enthalpies of sublimation were obtained by Calvet microcalorimetry. From these values the standard molar enthalpies in the gaseous phase, at T = 298.15 K, were derived. Additionally estimates of the enthalpies of formation, of all the studied compounds in gas-phase, were performed using DFT and other more accurate correlated calculations (MCCM and G3MP2), together with appropriate isodesmic, homodesmic or atomization reactions. There is a reasonable agreement between computational and experimental results.
AB - The standard (p° = 0.1 MPa) molar enthalpies of formation in the condensed state of chromone-3-carboxylic acid and coumarin-3-carboxylic acid were derived from the standard molar energies of combustion in oxygen at T = 298.15 K, measured by combustion calorimetry. The standard molar enthalpies of sublimation were obtained by Calvet microcalorimetry. From these values the standard molar enthalpies in the gaseous phase, at T = 298.15 K, were derived. Additionally estimates of the enthalpies of formation, of all the studied compounds in gas-phase, were performed using DFT and other more accurate correlated calculations (MCCM and G3MP2), together with appropriate isodesmic, homodesmic or atomization reactions. There is a reasonable agreement between computational and experimental results.
KW - Calvet microcalorimetry
KW - Combustion calorimetry
KW - DFT and MCCM calculations
KW - Enthalpy of formation
KW - Thermochemistry
UR - http://www.scopus.com/inward/record.url?scp=77951255805&partnerID=8YFLogxK
U2 - 10.1007/s10973-009-0655-6
DO - 10.1007/s10973-009-0655-6
M3 - Article
AN - SCOPUS:77951255805
SN - 1388-6150
VL - 100
SP - 519
EP - 526
JO - Journal of Thermal Analysis and Calorimetry
JF - Journal of Thermal Analysis and Calorimetry
IS - 2
ER -