ESTUDOS DE REACTIVIDADE DE COMPOSTOS HALOGENADOS EM SOLVENTES PRÓTICOS, APRÓTICOS E LÍQUIDOS IÓNICOS

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

Publication . Moreira, Luís; Elvas Leitao, Ruben; Abraham, Michael; Martins, Filomena

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.

2019-10-01Journal article

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Solution enthalpies of hydroxylic compounds

Publication . Reis, Marina; Moreira, Luís; Nunes, Nélson; Elvas Leitao, Ruben; Martins, Filomena

Solution enthalpies of adamantan-1-ol, 2-methyl- butan-2-ol, and 3-methylbutan-1-ol have been measured at 298.15 K, in a set of 16 protogenic and non-protogenic solvents. The identification and quantification of solvent effects on the solution processes under study were performed using quantitative-structure property relationships. The results are discussed in terms of solute-solvent-solvent interactions and also in terms of the influence of compound's size and position of its hydroxyl group.

2012Conference object

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