Abstract
| - Condensed phase standard (p° = 0.1 MPa) molar enthalpies of formation for 1-indanone, 2-indanone, and1,3-indandione were derived from the standard molar enthalpies of combustion, in oxygen, at T = 298.15 K,measured by static bomb combustion calorimetry. The standard molar enthalpies of sublimation for 1-indanoneand 2-indanone, at T = 298.15 K, were measured both by correlation-gas chromatography and by Calvetmicrocalorimetry leading to a mean value for each compound. For 1,3-indandione, the standard molar enthalpyof sublimation was derived from the vapor pressure dependence on temperature. The following enthalpies offormation in gas phase, at T = 298.15 K, were then derived: 1-indanone, −64.0 ± 3.8 kJ mol-1; 2-indanone,−56.6 ± 4.8 kJ mol-1; 1,3-indandione, −165.0 ± 2.6 kJ mol-1. The vaporization and fusion enthalpies ofthe indanones studied are also reported. In addition, theoretical calculations using the density functional theorywith the B3LYP and MPW1B95 energy functionals and the 6-311G** and cc-pVTZ basis sets have beenperformed for these molecules and the corresponding one-ring species to obtain the most stable geometriesand to access their energetic stabilities.
|