Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates

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dc.contributor.authorBuntine, M.
dc.contributor.authorCox, M.
dc.contributor.authorLim, Y.
dc.contributor.authorYap, T.
dc.contributor.authorTiekink, E.
dc.date.issued2003
dc.description.abstractThe xanthate anion in the structure of K[S₂ COnPr] displays the expected features, i.e. planar S₂CO chromophore and variation in C—S and C—O distances. The K cation exists in a distorted cubic geometry defined by an O₂S₆ donor set. Cubes are face-shared so as to form a layer structure with cohesion between layers afforded by hydrophobic interactions. A series of theoretical gas-phase structures have been calculated for isolated S₂COR anions. These show that there is a remarkable consistency in geometric parameters across the series. This observation indicates that the nature of the R substituent does not influence greatly the electronic structure of the central S₂CO chromophore.
dc.identifier.citationZeitschrift für Kristallographie - New Crystal Structures, 2003; 218(1):56-61
dc.identifier.doi10.1524/zkri.218.1.56.20767
dc.identifier.issn0044-2968
dc.identifier.issn2196-7105
dc.identifier.urihttp://hdl.handle.net/2440/17934
dc.language.isoen
dc.publisherR Oldenbourg Verlag
dc.source.urihttps://doi.org/10.1524/zkri.218.1.56.20767
dc.titleCrystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates
dc.typeJournal article
pubs.publication-statusPublished

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