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Publication details

Document type
Journal articles

Document subtype
Full paper

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

Participants in the publication
Nelson Nunes (Author)
Marina Reis (Author)
Luís Moreira (Author)
Ruben Elvas-Leitão (Author)
CQE
 Filomena Martins (Author)
Dep. Química e Bioquímica
 CQB
Summary
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.

Date of Submisson/Request
2013-07-24
Date of Acceptance
2013-10-04
Date of Publication
2013-12

Institution
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Where published
Thermochimica Acta

Publication Identifiers

Publisher
Elsevier BV

Volume
574

Number of pages
3
Starting page
85
Last page
87

Document Identifiers
DOI - https://doi.org/10.1016/j.tca.2013.10.002
URL - http://dx.doi.org/10.1016/j.tca.2013.10.002

Rankings
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


Export

APA
Nelson Nunes, Marina Reis, Luís Moreira, Ruben Elvas-Leitão, Filomena Martins, (2013). Solution Enthalpies of 1,4-Dioxane: Study of Solvent Effects Through Quantitative Structure–Property Relationships. Thermochimica Acta, 574, 85-87. http://dx.doi.org/10.1016/j.tca.2013.10.002

IEEE
Nelson Nunes, Marina Reis, Luís Moreira, Ruben Elvas-Leitão, Filomena Martins, "Solution Enthalpies of 1,4-Dioxane: Study of Solvent Effects Through Quantitative Structure–Property Relationships" in Thermochimica Acta, vol. 574, pp. 85-87, 2013. 10.1016/j.tca.2013.10.002

BIBTEX
@article{50227, author = {Nelson Nunes and Marina Reis and Luís Moreira and Ruben Elvas-Leitão and Filomena Martins}, title = {Solution Enthalpies of 1,4-Dioxane: Study of Solvent Effects Through Quantitative Structure–Property Relationships}, journal = {Thermochimica Acta}, year = 2013, pages = {85-87}, volume = 574 }