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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.

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2196-7105
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Volume 218, Issue 1

Issues

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

M. A. Buntine / M. J. Cox / Y. X. Lim / T. C. Yap / Edward R. T. Tiekink
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.218.1.56.20767

Abstract

The xanthate anion in the structure of K[S2COnPr] 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.

About the article

Published Online: 2009-09-25

Published in Print: 2003-01-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 218, Issue 1, Pages 56–61, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.218.1.56.20767.

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