Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates
The xanthate anion in the structure of K[S(2)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...
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| Format: | Journal Article |
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R Oldenbourg Verlag
2003
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| Online Access: | http://hdl.handle.net/20.500.11937/12669 |
| _version_ | 1848748141047709696 |
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| author | Buntine, Mark Cox, M. Lim, Y. Yap, T. Tiekink, E. |
| author_facet | Buntine, Mark Cox, M. Lim, Y. Yap, T. Tiekink, E. |
| author_sort | Buntine, Mark |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The xanthate anion in the structure of K[S(2)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. |
| first_indexed | 2025-11-14T07:00:19Z |
| format | Journal Article |
| id | curtin-20.500.11937-12669 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:00:19Z |
| publishDate | 2003 |
| publisher | R Oldenbourg Verlag |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-126692017-09-13T14:58:11Z Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates Buntine, Mark Cox, M. Lim, Y. Yap, T. Tiekink, E. Ethylxanthate Complexes Effective core potentials Methyldithiocarbonate Packing Molecular calculations The xanthate anion in the structure of K[S(2)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. 2003 Journal Article http://hdl.handle.net/20.500.11937/12669 10.1524/zkri.218.1.56.20767 R Oldenbourg Verlag restricted |
| spellingShingle | Ethylxanthate Complexes Effective core potentials Methyldithiocarbonate Packing Molecular calculations Buntine, Mark Cox, M. Lim, Y. Yap, T. Tiekink, E. Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates |
| title | Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates |
| title_full | Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates |
| title_fullStr | Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates |
| title_full_unstemmed | Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates |
| title_short | Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates |
| title_sort | crystal structure of anhydrous potassium o-n-propyldithiocarbonate. theoretical calculations of o-alkyl dithiocarbonates |
| topic | Ethylxanthate Complexes Effective core potentials Methyldithiocarbonate Packing Molecular calculations |
| url | http://hdl.handle.net/20.500.11937/12669 |