Macrocyclic thioether design by molecular modelling |
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Authors: | George A Forsyth Joyce C Lockhart |
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Institution: | Department of Chemistry , Bedson Building, The University , Newcastle-upon-Tyne, NE1 7RU, England |
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Abstract: | Abstract Two trithiamacrocycles have been designed by molecular modelling to have preorganised endodentate sulfur donor atoms. These new macrocycles have five- and six-membered saturated heterocycles inserted into 2,5,8-trithia9]-m-benzenophane; molecular dynamics simulations suggest that the endo forms will be rigid on a nanosecond timescale. Optimum metal-sulfur distances which the new ligands will accommodate lie between 2.76 Å and 2.95 Å, suggesting they will be particularly suitable for a large soft metal ion such as silver(I). |
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Keywords: | Kinetics crown ethers |
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