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An empirical model for solvation based on surface site interaction points.

cam.issuedOnline2021-09-16
dc.contributor.authorReynolds, Derek P
dc.contributor.authorStorer, Maria Chiara
dc.contributor.authorHunter, Christopher A
dc.contributor.orcidReynolds, Derek P [0000-0002-8631-5307]
dc.contributor.orcidStorer, Maria Chiara [0000-0002-3668-1333]
dc.contributor.orcidHunter, Christopher A [0000-0002-5182-1859]
dc.date.accessioned2022-01-07T16:47:30Z
dc.date.available2022-01-07T16:47:30Z
dc.date.issued2021-10-13
dc.date.updated2022-01-07T16:47:30Z
dc.description.abstractSurface site interaction points (SSIP) provide a quantitative description of the non-covalent interactions a molecule makes with the environment based on specific intermolecular contacts, such as H-bonds. Summation of the free energy of interaction of each SSIP across the surface of a molecule allows calculation of solvation energies and partition coefficients. A rule-based approach to the assignment of SSIPs based on chemical structure has been developed, and a combination of experimental data on the formation of 1 : 1 H-bonded complexes in non-polar solvents and partition of solutes between different solvents was used to parameterise the method. The resulting model is simple to implement using just a spreadsheet and accurately describes the transfer of a wide range of different solutes from water to a wide range of different organic solvents (overall rmsd is 1.4 kJ mol-1 for 1713 data points). The hydrophobic effect as well as the properties of perfluorocarbon solvents are described well by the model, and new descriptors have been determined for range of organic solvents that were not accessible by direct investigation of H-bond formation in non-polar solvents.
dc.description.sponsorshipHerchel Smith Fund
dc.identifier.doi10.17863/CAM.79782
dc.identifier.eissn2041-6539
dc.identifier.issn2041-6520
dc.identifier.otherPMC8513935
dc.identifier.other34745551
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/332336
dc.languageeng
dc.language.isoeng
dc.publisherRoyal Society of Chemistry (RSC)
dc.publisher.urlhttp://dx.doi.org/10.1039/d1sc03392a
dc.rightsAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceessn: 2041-6539
dc.sourcenlmid: 101545951
dc.subject34 Chemical Sciences
dc.subject3406 Physical Chemistry
dc.subject3407 Theoretical and Computational Chemistry
dc.titleAn empirical model for solvation based on surface site interaction points.
dc.typeArticle
dcterms.dateAccepted2021-09-07
prism.endingPage13208
prism.issueIdentifier39
prism.publicationNameChem Sci
prism.startingPage13193
prism.volume12
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
rioxxterms.versionVoR
rioxxterms.versionofrecord10.1039/d1sc03392a

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