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Publication details

Document type
Journal articles

Document subtype
Full paper

Title
Quantifying solvent effects through QSPR: A new look over different model equations

Participants in the publication
Luís Moreira (Author)
Marina Reis (Author)
Ruben Elvas-Leitão (Author)
CQE-Ciências - Centro de Química Estrutural-Ciências
Michael H. Abraham (Author)
Filomena Martins (Author)
Dep. Química e Bioquímica
CQB - Centro de Química e Bioquímica 

Scope
International

Refereeing
Yes

Summary
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 π*, α and β (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.

Date of Submisson/Request
2019-05-25
Date of Acceptance
2019-06-25
Date of Publication
2019-10

Institution
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Where published
Journal of Molecular Liquids

Publication Identifiers
ISSN - 0167-7322

Publisher
Elsevier BV

Volume
291

Number of pages
8
Starting page
111244
Last page
111252

Document Identifiers
DOI - https://doi.org/10.1016/j.molliq.2019.111244
URL - http://dx.doi.org/10.1016/j.molliq.2019.111244

Rankings
SCIMAGO Q1 (2019) - 0.883 - Physical and Theoretical Chemistry
Web Of Science Q1 (2019) - 5.065 - Physics, Atomic, Molecular & Chemical
Web Of Science Q2 (2019) - 5.065 - Physical Chemistry

Keywords
Quantitative structure-property relationships Kinetics Tertiary alkyl halides Solvent effects KAT equation


Export

APA
Luís Moreira, Marina Reis, Ruben Elvas-Leitão, Michael H. Abraham, Filomena Martins, (2019). Quantifying solvent effects through QSPR: A new look over different model equations. Journal of Molecular Liquids, 291, 111244-111252. ISSN 0167-7322. eISSN . http://dx.doi.org/10.1016/j.molliq.2019.111244

IEEE
Luís Moreira, Marina Reis, Ruben Elvas-Leitão, Michael H. Abraham, Filomena Martins, "Quantifying solvent effects through QSPR: A new look over different model equations" in Journal of Molecular Liquids, vol. 291, pp. 111244-111252, 2019. 10.1016/j.molliq.2019.111244

BIBTEX
@article{40125, author = {Luís Moreira and Marina Reis and Ruben Elvas-Leitão and Michael H. Abraham and Filomena Martins}, title = {Quantifying solvent effects through QSPR: A new look over different model equations}, journal = {Journal of Molecular Liquids}, year = 2019, pages = {111244-111252}, volume = 291 }