Use of quantitative structure–property relationships to study the solvation process of 18-crown-6
2015; Elsevier BV; Volume: 604; Linguagem: Inglês
10.1016/j.tca.2015.02.005
ISSN1872-762X
AutoresMarina Reis, Nélson Nunes, Rúben Elvas‐Leitão, Filomena Martins,
Tópico(s)Free Radicals and Antioxidants
ResumoSolution enthalpies of 18-crown-6 have been obtained for a set of 14 protic and aprotic solvents at 298.15 K. The complementary use of Solomonov's methodology and a QSPR-based approach allowed the identification of the most significant solvent descriptors that model the interaction enthalpy contribution of the solution process (ΔintHA/S). Results were compared with data previously obtained for 1,4-dioxane. Although the interaction enthalpies of 18-crown-6 correlate well with those of 1,4-dioxane, the magnitude of the most relevant parameters, π* and β, is almost three times higher for 18-crown-6. This is rationalized in terms of the impact of the solute's volume in the solution processes of both compounds.
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