Calorimetric and computational study of indanones

• Type: Article in International Scientific Journal
• Date: 2007

Authors

Matos, MAR (Author) FCUP; Miranda, MS (Author) Other; Monte, MJS (Author) FCUP; Santos, LMNBF (Author) FCUP; Morais, VMF (Author) ICBAS; Chickos, JS (Author) Other; Umnahanant, P (Author) Other; Liebman, JF (Author) Other

Journal

Title: Journal of Physical Chemistry A

Vol. 111

Pages: 11153-11159

ISSN: 1089-5639

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 24 Citations

Scopus - 25 Citations

Other information

Authenticus ID: P-004-6KC

DOI: 10.1021/jp04718d

Abstract (EN): 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 +/- 3.8kJ 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 7