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http://hdl.handle.net/2445/156717
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DC Field | Value | Language |
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dc.contributor.author | Nedyalkova, Miroslava | - |
dc.contributor.author | Madurga Díez, Sergio | - |
dc.contributor.author | Tobiszewski, Marek | - |
dc.contributor.author | Simeonov, Vasil | - |
dc.date.accessioned | 2020-04-22T07:58:12Z | - |
dc.date.available | 2020-05-28T05:10:25Z | - |
dc.date.issued | 2019-05-28 | - |
dc.identifier.issn | 1549-9596 | - |
dc.identifier.uri | http://hdl.handle.net/2445/156717 | - |
dc.description.abstract | Partition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted for a group of polar solvents using density functional theory (DFT) calculations in combination with a solvation model based on density (SMD) and are in excellent agreement with experimental data. Thus, the use of quantum-chemical calculations to predict partition coefficients from free energies should be a valuable alternative for unknown solvents. The obtained results indicate that the SMD continuum model in conjunction with any of the three DFT functionals (B3LYP, M06-2X, and M11) agrees with the observed experimental values. The ighest correlation to experimental data for the octanol/water partition coefficients was reached by the M11 functional; for the octanol/air partition coefficient, the M06-2X functional yielded the best performance. To the best of our knowledge, this is the first computational approach for the rediction of octanol/air partition coefficients by DFT calculations, which has remarkable accuracy and precision. | - |
dc.format.extent | 7 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jcim.9b00212 | - |
dc.relation.ispartof | Journal of Chemical Information and Modeling, 2019, vol. 59, num. 5, p. 2257-2263 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jcim.9b00212 | - |
dc.rights | (c) American Chemical Society , 2019 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Dissolvents orgànics | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.other | Organic solvents | - |
dc.subject.other | Density functionals | - |
dc.title | Calculating the partition coefficients of organic solvents in octanol/water and octanol/air | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 693000 | - |
dc.date.updated | 2020-04-22T07:58:13Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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693000.pdf | 2.42 MB | Adobe PDF | View/Open |
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