TY - JOUR
T1 - Experimental and computational thermochemistry of 6,7-dihydro-4(5H)- benzofuranone
AU - Sousa, Clara C. S.
AU - Morais, Victor M. F.
AU - Matos, M. Agostinha R.
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 (BPD/48273/2008).
PY - 2013/1
Y1 - 2013/1
N2 - The standard (p = 0.1 MPa) molar enthalpy of formation of 6,7-dihydro-4(5H)-benzofuranone was measured, at T = 298.15 K, by static bomb calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, was obtained using Calvet microcalorimetry. These values were combined together to derive the standard molar enthalpy of formation of the title compound in gaseous phase, at T = 298.15 K, -(226.0 ± 2.8) kJ · mol -1. O Additionally, density functional theoretical calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets and also other higher-level ab initio quantum calculations have been performed.
AB - The standard (p = 0.1 MPa) molar enthalpy of formation of 6,7-dihydro-4(5H)-benzofuranone was measured, at T = 298.15 K, by static bomb calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, was obtained using Calvet microcalorimetry. These values were combined together to derive the standard molar enthalpy of formation of the title compound in gaseous phase, at T = 298.15 K, -(226.0 ± 2.8) kJ · mol -1. O Additionally, density functional theoretical calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets and also other higher-level ab initio quantum calculations have been performed.
KW - Benzofuranone
KW - Calorimetry
KW - Computational calculations
KW - DFT
KW - Enthalpy of formation
KW - G(3MP2) and G3(MP2)//B3LYP
UR - http://www.scopus.com/inward/record.url?scp=84864826616&partnerID=8YFLogxK
U2 - 10.1016/j.jct.2012.07.008
DO - 10.1016/j.jct.2012.07.008
M3 - Article
AN - SCOPUS:84864826616
SN - 0021-9614
VL - 56
SP - 83
EP - 88
JO - Journal of Chemical Thermodynamics
JF - Journal of Chemical Thermodynamics
ER -