A Molecular-Mechanics Analysis of Complexes of the Sexidentate Macrocycles cis- and trans-6,13-Dimethyl-1,4,8,11-tetraazacyclotetradecane-6,13-diamine

✍ Scribed by Paul V. Bernhardt; Peter Comba

• Publisher: John Wiley and Sons
• Year: 1991
• Tongue: German
• Weight: 527 KB
• Volume: 74
• Category: Article
• ISSN: 0018-019X
• DOI: 10.1002/hlca.19910740826

✦ Synopsis

Abstract

Molecular‐mechanics calculations of the sexidentate coordinated complexes of the pendant arm macrocyclic hexaamines trans‐ (L^1^) and cis‐6,13‐dimethyl‐3,4,8,11‐tetraazacyclotetradecane‐6,13‐diamine (L^2^) reveal that the trans‐isomer shows a preference toward small metal ions, whereas the L^2^ may coordinate a wider range of metal ions without significant intramolecular strain. Conformational disorder in previously reported crystal structures of complexes of L^1^ is interpreted, and predictions for some, as yet, unknown complexes of L^2^ are made.