Please use this identifier to cite or link to this item: https://doi.org/10.1524/zkri.218.1.56.20767
Title: Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates
Authors: Buntine, M.A.
Cox, M.J.
Lim, Y.X.
Yap, T.C.
Tiekink, E.R.T. 
Issue Date: 2003
Citation: Buntine, M.A., Cox, M.J., Lim, Y.X., Yap, T.C., Tiekink, E.R.T. (2003). Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates. Zeitschrift fur Kristallographie 218 (1) : 56-61. ScholarBank@NUS Repository. 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.
Source Title: Zeitschrift fur Kristallographie
URI: http://scholarbank.nus.edu.sg/handle/10635/93455
ISSN: 00442968
DOI: 10.1524/zkri.218.1.56.20767
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