BIBLIOS

Tipo
Artigos em Revista

Tipo de Documento
Artigo Completo

Título
Solution Enthalpies of 1,4-Dioxane: Study of Solvent Effects Through Quantitative Structure–Property Relationships

Participantes na publicação
Nelson Nunes (Author)
Marina Reis (Author)
Luís Moreira (Author)
Ruben Elvas-Leitão (Author)
CQE
Filomena Martins (Author)
Dep. Química e Bioquímica
CQB

Resumo
olution 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 (ΔintH) 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 π* and β, which showed, respectively, exothermic and endothermic contributions.\n\nThe magnitude of π*’ coefficient points toward non-specific solute–solvent interactions playing a major role in the solution process. The positive value of the β 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.


Instituição
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Suporte
Thermochimica Acta

Identificadores da Publicação

Editora
Elsevier BV



Identificadores do Documento
DOI - https://doi.org/10.1016/j.tca.2013.10.002
URL - http://dx.doi.org/10.1016/j.tca.2013.10.002

Identificadores de Qualidade
SCIMAGO Q2 (2013) - 0.625 - Physical and Theoretical Chemistry
Web Of Science Q3 (2013) - 2.105 - Physical Chemistry

Keywords
Solution enthalpy Interaction enthalpy Cavity term Kamlet–Taft parameters QSPR