TY - JOUR
T1 - Energetics and stability of azulene
T2 - from experimental thermochemistry to high-level quantum chemical calculations
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 pos-doctoral scholarship (BPD/48273/2008).
PY - 2014/6
Y1 - 2014/6
N2 - The standard (p0 = 0.1 MPa) molar enthalpy of formation for crystalline azulene was derived from the standard molar enthalpy of combustion, in oxygen, at T = 298.15 K, measured in a mini-bomb combustion calorimeter (aneroid isoperibol calorimeter) and the standard molar enthalpy of sublimation, at T = 298.15 K, measured by Calvet microcalorimetry. From these experiments, the standard molar enthalpy of formation of azulene in the gaseous phase at T = 298.15 K was calculated. In addition, very accurate quantum chemical calculations at the G3 and G4 composite levels of calculation were conducted in order to corroborate our experimental findings and further clarify and establish the definitive standard enthalpy of formation of this interesting non-benzenoid hydrocarbon.
AB - The standard (p0 = 0.1 MPa) molar enthalpy of formation for crystalline azulene was derived from the standard molar enthalpy of combustion, in oxygen, at T = 298.15 K, measured in a mini-bomb combustion calorimeter (aneroid isoperibol calorimeter) and the standard molar enthalpy of sublimation, at T = 298.15 K, measured by Calvet microcalorimetry. From these experiments, the standard molar enthalpy of formation of azulene in the gaseous phase at T = 298.15 K was calculated. In addition, very accurate quantum chemical calculations at the G3 and G4 composite levels of calculation were conducted in order to corroborate our experimental findings and further clarify and establish the definitive standard enthalpy of formation of this interesting non-benzenoid hydrocarbon.
KW - Calvet microcalorimetry
KW - Combustion calorimetry
KW - Enthalpy
KW - G3 and G4 calculations
KW - NICS
KW - Sublimation
UR - http://www.scopus.com/inward/record.url?scp=84901228940&partnerID=8YFLogxK
U2 - 10.1016/j.jct.2013.11.008
DO - 10.1016/j.jct.2013.11.008
M3 - Article
AN - SCOPUS:84901228940
SN - 0021-9614
VL - 73
SP - 101
EP - 109
JO - Journal of Chemical Thermodynamics
JF - Journal of Chemical Thermodynamics
ER -