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https://hdl.handle.net/2440/4797
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Type: | Journal article |
Title: | Structural variation in diorganotin dimethylxanthates, R₂Sn(S₂COMe)₂: A combined crystallographic and theoretical investigation |
Other Titles: | Structural variation in diorganotin dimethylxanthates, R(2)Sn(S(2)COMe)(2): A combined crystallographic and theoretical investigation |
Author: | Mohamed-Ibrahim, M. Chee, S. Buntine, M. Cox, M. Tiekink, E. |
Citation: | Organometallics, 2000; 19(25):5410-5415 |
Publisher: | Amer Chemical Soc |
Issue Date: | 2000 |
ISSN: | 0276-7333 1520-6041 |
Abstract: | The crystal and molecular structures of three R₂Sn(S₂COMe)₂ compounds have been determined and show that the tin atom in each case exists in a distorted trapezoidal bipyramidal geometry with the tin-bound organo substituents lying over the longer edge of the trapezoidal plane. For Me₂Sn(S₂COMe)₂, one of the xanthate ligands coordinates via both sulfur atoms (S-,S- chelation) but the other uses one sulfur and the oxygen atom in coordination to tin (S-,O- chelation). More conventional geometries, with S-,S- chelation only, are found for Ph(Me)Sn(S₂COMe)₂ and Ph₂Sn(S₂COMe)₂. Theoretical predictions of the isolated molecular structures have been calculated using ab initio and density functional theories (all with the 3-21G** basis set) and reveal a different arrangement of the ligand donor set for each compound, i.e., one featuring both ligands with S-,O- chelation. Differences between the single-molecule and solid-state structures are ascribed to the influence of intermolecular interactions on the molecular geometries in the solid state. |
Rights: | © 2000 American Chemical Society |
DOI: | 10.1021/om000717v |
Published version: | http://dx.doi.org/10.1021/om000717v |
Appears in Collections: | Aurora harvest 6 Chemistry publications |
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