Please use this identifier to cite or link to this item: https://hdl.handle.net/10216/97630
Author(s): Clara C S Sousa
Victor M F Morais
Matos, MAR
Title: Energetics of the isomers: 3-and 4-hydroxycoumarin
Issue Date: 2010
Abstract: This paper reports a combined thermochemical experimental and computational study of the two isomers 3- and 4-hydroxycoumarin. The standard (ir = 0.1 MPa) molar enthalpies of formation in the condensed state of the compounds 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. By combining these values, the standard molar enthalpies of formation in the gaseous phase, at T= 298.15K, were derived (367.7 +/- 1.9) kJ mo1-1 for 3-hydroxycoumarin and (351.4 +/- 2.4) kl.mo1-1 for 4-hydroxycoumarin. The temperatures of fusion, Tfus, and fusion enthalpies, at T= T(fus), are also reported. Additionally, high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets, as well as more sophisticated calculations using Doubly Hybrid Density Functional Theory (DHDFT) and more accurate correlated computational techniques of the MCCM suite have been performed for both compounds. The aromaticity of the hydroxycoumarins has been studied using Nucleus Independent Chemical Shifts (NICS) techniques and compared to that of non-substituted coumarin.
Subject: Química física, Engenharia química
Physical chemistry, Chemical engineering
Scientific areas: Ciências da engenharia e tecnologias::Engenharia química
Engineering and technology::Chemical engineering
URI: https://repositorio-aberto.up.pt/handle/10216/97630
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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