4.5 Article

Experimental and computational thermochemistry of the isomers: Chromanone, 3-isochromanone, and dihydrocoumarin

期刊

JOURNAL OF CHEMICAL THERMODYNAMICS
卷 41, 期 3, 页码 308-314

出版社

ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jct.2008.08.012

关键词

Energy of combustion; Enthalpy of sublimation; Enthalpy of formation; Combustion calorimetry; Calvet microcalorimetry; Chromanone isomers; DFT and MCCM calculations

资金

  1. Fundacao para a Ciencia e a Tecnologia, F.C.T., Lisbon, Portugal [BD/19650/2004]
  2. FEDER

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The standard (p degrees = 0.1 MPa) molar enthalpies of formation in the condensed state of chromanone, dihydrocoumarin, and 3-isochromanone were derived from the standard molar energies of combustion in oxygen at T = 298.15 K, measured by combustion calorimetry. Calvet microcalorimetry was used to derive the standard molar enthalpies of sublimation and vaporization. [GRAPHICS] From these values the standard molar enthalpies in the gaseous phase, at T = 298.15 K. were derived. Additionally estimates were performed of the enthalpies of formation of all the studied compounds in gas-phase, using DFT and other more accurate correlated calculations, together with appropriate isodesmic or homodesmic reactions. There is a reasonable agreement between computational and experimental results. (c) 2008 Elsevier Ltd. All rights reserved.

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