| Modeling Preferential Solvation in Ternary Solvent Systems. | |
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MedLine Citation:
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PMID: 19220035 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The theoretical solvent exchange model of Bosch and Roses for binary solvents was extended to ternary solvent mixtures. The model was applied to E(N)(T) values for the mixture methanol/1-propanol/acetonitrile, in terms of 48 new values in a total of 79, measured at 25 degrees C over the whole range of solvent compositions. It was also applied to the mixture methanol/ethanol/acetone at the same temperature using 93 E(N)(T) values obtained from literature. Very good fits between experimental and calculated values, substantiated by external validation methods, were achieved for both sets of data. The use of the developed extended model allowed the interpretation of measured solvatochromic shifts in terms of solute-solvent and solvent-solvent interactions in the local environment of the solute's dye for the two ternary systems and the underlying binary mixtures. It also provided the identification of various complex solvent entities and the quantification of their relative concentrations in the probe's cybotactic region, thus leading to new and significant physicochemical insights at a molecular level, regardless of the nonconsideration of the formation of solvent complexes in the bulk. Results clearly showed a different solvent composition in the vicinity of the solute. The further extension of the model to four and five components is also presented. |
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Authors:
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Nélson Nunes; Cristina Ventura; Filomena Martins |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2009-2-16 |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: - ISSN: 1520-5207 ISO Abbreviation: J Phys Chem B Publication Date: 2009 Feb |
Date Detail:
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Created Date: 2009-2-17 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Departamento de Engenharia Quimica, Instituto Superior de Engenharia de Lisboa, R. Conselheiro Emidio Navarro 1, 1900-014 Lisboa, Portugal, Centro de Quimica e Bioquimica, Ed. C8, Campo Grande, 1749-016 Lisboa, Portugal, Instituto Superior de Educacao e Ciencias, Alameda das Linhas de Torres 179, 1750 Lisboa, Portugal, and Departamento de Quimica e Bioquimica, Faculdade de Ciencias, Universidade de Lisboa, Ed. C8, Campo Grande, 1749-016 Lisboa, Portugal. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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