Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.21/3279
Título: Solution enthalpies of 1,4-dioxane: Study of solvent effects through quantitative structure-property relationships
Autor: Nunes, Nelson
Reis, Marina
Moreira, Luís
Elvas-Leitão, Ruben
Martins, Filomena
Palavras-chave: Solution enthalpy
Interaction enthalpy
Cavity term
Kamlet-Taft parameters
Carbon-Atom Replacement
Acetone Molecule Can
Base-Acid Properties
Cyclic Ethers
T= 298.15 K
Thermochemical Behavior
Preferential Solvation
Macrocycle Interation
Data: 20-Nov-2014
Editora: Elsevier Science BV
Citação: NUNES, Nelson; REIS, Marina; MOREIRA, Luís; ELVAS-LEITÃO, Ruben; MARTINS, Filomena - GONZALEZ, R. Felipe; JOAQUIM, F. R. - Solution enthalpies of 1,4-dioxane: Study of solvent effects through quantitative structure-property relationships. Thermochimica Acta. ISSN 0040-6031. Vol. 574, (2013), p. 85-87.
Resumo: Solution enthalpies of 1,4-dioxane have been obtained in 15 protic and aprotic solvents at 298.15 K. Breaking the overall process through the use of Solomonov's methodology the cavity term was calculated and interaction enthalpies (Delta H-int) were determined. Main factors involved in the interaction enthalpy have been identified and quantified using a QSPR approach based on the TAKA model equation. The relevant descriptors were found to be pi* and beta, which showed, respectively, exothermic and endothermic contributions. The magnitude of pi* coefficient points toward non-specific solute-solvent interactions playing a major role in the solution process. The positive value of the beta coefficient reflects the endothermic character of the solvents' hydrogen bond acceptor (HBA) basicity contribution, indicating that solvent molecules engaged in hydrogen bonding preferentially interact with each other rather than with 1,4-dioxane. (C) 2013 Elsevier B.V. All rights reserved.
Peer review: yes
URI: http://hdl.handle.net/10400.21/3279
ISSN: 0040-6031
Versão do Editor: http://www.sciencedirect.com/science/article/pii/S0040603113005029
Aparece nas colecções:ISEL - Eng. Quim. Biol. - Artigos

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