Quantifying solvent effects through QSPR: A new look over different model equations
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10400.21/10594 |
Resumo: | The heterolysis reactions of 3 tertiary alkyl halides (2-chloro-2-methylpropane, 2-bromo-2-methylpropane and 3-bromo-3-ethylpentane) in a set of 21 protic and aprotic solvents, representative of various classes of solvents, were used to study solvent effects upon reactivity, at 298.15 K. Quantitative Structure-Property Relationships established through the use of multiple linear regressions, namely a model equation based on the solvatochromic parameters re, a and (3 (the KAT equation), was shown to provide robust and predictive quantifications of the main solute-solvent interactions which prevail in the studied reaction processes. Changes in the departing halogen and in the size of the carbonated skeleton induce well quantified sensitivities to each solvent descriptor depending on the type of interaction being modeled. Other model equations were tested, and results evidenced some weaknesses related to inadequate solvent description ability or ill-conceived scales' use. |
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Quantifying solvent effects through QSPR: A new look over different model equationsQuantitative structure-property relationshipsKineticsTertiary alkyl halidesSolvent effectsKAT equationThe heterolysis reactions of 3 tertiary alkyl halides (2-chloro-2-methylpropane, 2-bromo-2-methylpropane and 3-bromo-3-ethylpentane) in a set of 21 protic and aprotic solvents, representative of various classes of solvents, were used to study solvent effects upon reactivity, at 298.15 K. Quantitative Structure-Property Relationships established through the use of multiple linear regressions, namely a model equation based on the solvatochromic parameters re, a and (3 (the KAT equation), was shown to provide robust and predictive quantifications of the main solute-solvent interactions which prevail in the studied reaction processes. Changes in the departing halogen and in the size of the carbonated skeleton induce well quantified sensitivities to each solvent descriptor depending on the type of interaction being modeled. Other model equations were tested, and results evidenced some weaknesses related to inadequate solvent description ability or ill-conceived scales' use.ElsevierRCIPLMoreira, LuísElvas Leitao, RubenAbraham, MichaelMartins, Filomena2019-10-21T10:18:34Z2019-10-012019-10-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.21/10594engMOREIRA, Luís; [et al] – Quantifying solvent effects through QSPR: A new look over different model equations. Journal of Molecular Liquids. ISSN 0167-7322. Vol. 291 (2019), pp. 1-80167-732210.1016/j.molliq.2019.111244metadata only accessinfo: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:RCAAP2023-08-03T10:00:49Zoai:repositorio.ipl.pt:10400.21/10594Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:18:59.033650Repositório 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 |
Quantifying solvent effects through QSPR: A new look over different model equations |
title |
Quantifying solvent effects through QSPR: A new look over different model equations |
spellingShingle |
Quantifying solvent effects through QSPR: A new look over different model equations Moreira, Luís Quantitative structure-property relationships Kinetics Tertiary alkyl halides Solvent effects KAT equation |
title_short |
Quantifying solvent effects through QSPR: A new look over different model equations |
title_full |
Quantifying solvent effects through QSPR: A new look over different model equations |
title_fullStr |
Quantifying solvent effects through QSPR: A new look over different model equations |
title_full_unstemmed |
Quantifying solvent effects through QSPR: A new look over different model equations |
title_sort |
Quantifying solvent effects through QSPR: A new look over different model equations |
author |
Moreira, Luís |
author_facet |
Moreira, Luís Elvas Leitao, Ruben Abraham, Michael Martins, Filomena |
author_role |
author |
author2 |
Elvas Leitao, Ruben Abraham, Michael Martins, Filomena |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
RCIPL |
dc.contributor.author.fl_str_mv |
Moreira, Luís Elvas Leitao, Ruben Abraham, Michael Martins, Filomena |
dc.subject.por.fl_str_mv |
Quantitative structure-property relationships Kinetics Tertiary alkyl halides Solvent effects KAT equation |
topic |
Quantitative structure-property relationships Kinetics Tertiary alkyl halides Solvent effects KAT equation |
description |
The heterolysis reactions of 3 tertiary alkyl halides (2-chloro-2-methylpropane, 2-bromo-2-methylpropane and 3-bromo-3-ethylpentane) in a set of 21 protic and aprotic solvents, representative of various classes of solvents, were used to study solvent effects upon reactivity, at 298.15 K. Quantitative Structure-Property Relationships established through the use of multiple linear regressions, namely a model equation based on the solvatochromic parameters re, a and (3 (the KAT equation), was shown to provide robust and predictive quantifications of the main solute-solvent interactions which prevail in the studied reaction processes. Changes in the departing halogen and in the size of the carbonated skeleton induce well quantified sensitivities to each solvent descriptor depending on the type of interaction being modeled. Other model equations were tested, and results evidenced some weaknesses related to inadequate solvent description ability or ill-conceived scales' use. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-10-21T10:18:34Z 2019-10-01 2019-10-01T00:00:00Z |
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/10400.21/10594 |
url |
http://hdl.handle.net/10400.21/10594 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
MOREIRA, Luís; [et al] – Quantifying solvent effects through QSPR: A new look over different model equations. Journal of Molecular Liquids. ISSN 0167-7322. Vol. 291 (2019), pp. 1-8 0167-7322 10.1016/j.molliq.2019.111244 |
dc.rights.driver.fl_str_mv |
metadata only access info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
metadata only access |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
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 |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799133455504637952 |