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dc.contributor.authorReynolds, Derek P
dc.contributor.authorStorer, Maria Chiara
dc.contributor.authorHunter, Christopher
dc.date.accessioned2021-09-17T23:30:30Z
dc.date.available2021-09-17T23:30:30Z
dc.date.issued2021-10-13
dc.identifier.issn2041-6520
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/328201
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.languageeng
dc.publisherRoyal Society of Chemistry (RSC)
dc.rightsAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleAn empirical model for solvation based on surface site interaction points.
dc.typeArticle
prism.endingPage13208
prism.issueIdentifier39
prism.publicationDate2021
prism.publicationNameChem Sci
prism.startingPage13193
prism.volume12
dc.identifier.doi10.17863/CAM.75650
dcterms.dateAccepted2021-09-07
rioxxterms.versionofrecord10.1039/d1sc03392a
rioxxterms.versionVoR
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2021-10-13
dc.contributor.orcidReynolds, Derek P [0000-0002-8631-5307]
dc.contributor.orcidStorer, Maria Chiara [0000-0002-3668-1333]
dc.contributor.orcidHunter, Christopher [0000-0002-5182-1859]
dc.identifier.eissn2041-6539
rioxxterms.typeJournal Article/Review
cam.issuedOnline2021


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International