BIBLIOS

Tipo
Artigos em Revista

Tipo de Documento
Artigo Completo

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

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

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 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.


Instituição
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Suporte
Journal of Molecular Liquids

Identificadores da Publicação
ISSN - 0167-7322

Editora
Elsevier BV



Identificadores do Documento
DOI - https://doi.org/10.1016/j.molliq.2019.111244
URL - http://dx.doi.org/10.1016/j.molliq.2019.111244

Identificadores de Qualidade
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