Please use this identifier to cite or link to this item:
https://hdl.handle.net/10216/101991
Author(s): | Agostinha A R Matos Clara C S Sousa Victor M F Morais |
Title: | Thermochemistry of chromone- and coumarin-3-carboxylic acid |
Issue Date: | 2010 |
Abstract: | The standard (pA(0)A = 0.1 MPa) molar enthalpies of formation in the condensed state of chromone-3-carboxylic acid and coumarin-3-carboxylic acid were derived from the standard molar energies of combustion in oxygen at T = 298.15 K, measured by combustion calorimetry. The standard molar enthalpies of sublimation were obtained by Calvet microcalorimetry. From these values the standard molar enthalpies in the gaseous phase, at T = 298.15 K, were derived. Additionally estimates of the enthalpies of formation, of all the studied compounds in gas-phase, were performed using DFT and other more accurate correlated calculations (MCCM and G3MP2), together with appropriate isodesmic, homodesmic or atomization reactions. There is a reasonable agreement between computational and experimental results. |
Subject: | Química Chemical sciences |
Scientific areas: | Ciências exactas e naturais::Química Natural sciences::Chemical sciences |
URI: | https://hdl.handle.net/10216/101991 |
Document Type: | Artigo em Revista Científica Internacional |
Rights: | restrictedAccess |
Appears in Collections: | FCUP - Artigo em Revista Científica Internacional ICBAS - Artigo em Revista Científica Internacional |
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