Issue 5, 1994

Conformational study of the macrocycle 1,4,7-trithiacyclononane in metal complexes

Abstract

Computational studies have been carried out on the macrocycle 1,4,7-trithiacyclononane [9]aneS3 in the free state and in metal complexes. A range of metal complexes of [9]aneS3 has been studied by molecular mechanics and good agreement has been obtained with experimental structural data. The macrocycle forms a series of octahedral complexes M([9]aneS3)2, with M–S bond lengths ranging between 2.241 Å for FeII to 2.725 Å for AgI. Changes in the geometry of the macrocycle upon binding to different metals in these complexes have been successfully modelled. Also studied were a range of less-symmetric structures containing this macrocycle and the reasons for the wide variations in conformation have been established.

Article information

Article type
Paper

J. Chem. Soc., Dalton Trans., 1994, 719-729

Conformational study of the macrocycle 1,4,7-trithiacyclononane in metal complexes

J. Beech, P. J. Cragg and M. G. B. Drew, J. Chem. Soc., Dalton Trans., 1994, 719 DOI: 10.1039/DT9940000719

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