title: Calorimetric and computational study of indanones.
abstract: Condensed phase standard (p degrees = 0.1 MPa) molar enthalpies of formation for 1-indanone, 2-indanone, and 1,3-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-indanone and 2-indanone, at T = 298.15 K, were measured both by correlation-gas chromatography and by Calvet microcalorimetry leading to a mean value for each compound. For 1,3-indandione, the standard molar enthalpy of sublimation was derived from the vapor pressure dependence on temperature. The following enthalpies of formation 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 of the indanones studied are also reported. In addition, theoretical calculations using the density functional theory with the B3LYP and MPW1B95 energy functionals and the 6-311G** and cc-pVTZ basis sets have been performed for these molecules and the corresponding one-ring species to obtain the most stable geometries and to access their energetic stabilities.
authors.affiliation: Centro de Investigação em Química, Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal.
authors.forename: M Agostinha R
authors.initials: MA
authors.lastname: Matos
authors.forename: Margarida S
authors.initials: MS
authors.lastname: Miranda
authors.forename: Manuel J S
authors.initials: MJ
authors.lastname: Monte
authors.forename: Luís M N B F
authors.initials: LM
authors.lastname: Santos
authors.forename: Victor M F
authors.initials: VM
authors.lastname: Morais
authors.forename: James S
authors.initials: JS
authors.lastname: Chickos
authors.forename: Patamaporn
authors.initials: P
authors.lastname: Umnahanant
authors.forename: Joel F
authors.initials: JF
authors.lastname: Liebman
mesh_terms: D002151:Calorimetry / Q000379:methods; D003198:Computer Simulation; D007189:Indans / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory; D013816:Thermodynamics; D014835:Volatilization
chemical_list: D007189:Indans