Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships

Detalhes bibliográficos
Autor(a) principal: Nunes, Nelson
Data de Publicação: 2014
Outros Autores: Reis, Marina, Moreira, Luís, Elvas Leitao, Ruben, Martins, Filomena
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10400.21/3279
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.
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spelling Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationshipsSolution enthalpyInteraction enthalpyCavity termKamlet-taft parametersQSPRCarbon-atom replacementAcetone molecule canBase-acid propertiesCyclic ethersThermochemical behaviorPreferential solvationMacrocycle interationBinary-mixturesCrown-ethersSolution 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.Elsevier Science BVRCIPLNunes, NelsonReis, MarinaMoreira, LuísElvas Leitao, RubenMartins, Filomena2014-02-27T18:32:17Z2014-11-202014-11-20T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.21/3279otherengNUNES, Nelson; REIS, Marina; MOREIRA, Luís; LEITÃO, Ruben Elvas; 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. 85-87.0040-603110.1016/j.tca.2013.10.002info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-08-03T09:43:41Zoai:repositorio.ipl.pt:10400.21/3279Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:12:54.447067Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships
title Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships
spellingShingle Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships
Nunes, Nelson
Solution enthalpy
Interaction enthalpy
Cavity term
Kamlet-taft parameters
QSPR
Carbon-atom replacement
Acetone molecule can
Base-acid properties
Cyclic ethers
Thermochemical behavior
Preferential solvation
Macrocycle interation
Binary-mixtures
Crown-ethers
title_short Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships
title_full Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships
title_fullStr Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships
title_full_unstemmed Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships
title_sort Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships
author Nunes, Nelson
author_facet Nunes, Nelson
Reis, Marina
Moreira, Luís
Elvas Leitao, Ruben
Martins, Filomena
author_role author
author2 Reis, Marina
Moreira, Luís
Elvas Leitao, Ruben
Martins, Filomena
author2_role author
author
author
author
dc.contributor.none.fl_str_mv RCIPL
dc.contributor.author.fl_str_mv Nunes, Nelson
Reis, Marina
Moreira, Luís
Elvas Leitao, Ruben
Martins, Filomena
dc.subject.por.fl_str_mv Solution enthalpy
Interaction enthalpy
Cavity term
Kamlet-taft parameters
QSPR
Carbon-atom replacement
Acetone molecule can
Base-acid properties
Cyclic ethers
Thermochemical behavior
Preferential solvation
Macrocycle interation
Binary-mixtures
Crown-ethers
topic Solution enthalpy
Interaction enthalpy
Cavity term
Kamlet-taft parameters
QSPR
Carbon-atom replacement
Acetone molecule can
Base-acid properties
Cyclic ethers
Thermochemical behavior
Preferential solvation
Macrocycle interation
Binary-mixtures
Crown-ethers
description 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.
publishDate 2014
dc.date.none.fl_str_mv 2014-02-27T18:32:17Z
2014-11-20
2014-11-20T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10400.21/3279
url http://hdl.handle.net/10400.21/3279
dc.language.iso.fl_str_mv other
eng
language_invalid_str_mv other
language eng
dc.relation.none.fl_str_mv NUNES, Nelson; REIS, Marina; MOREIRA, Luís; LEITÃO, Ruben Elvas; 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.
0040-6031
10.1016/j.tca.2013.10.002
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier Science BV
publisher.none.fl_str_mv Elsevier Science BV
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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