Abstract
Abstract The conformations of metal complexes of 18-membered tetraimino macrocycles have been studied. A correlation between the bond length of the metal–nitrogen bond and the conformation of the macrocycle has been found in the published X-ray data. Molecular mechanics (MM) calculations based on the Points-On-a-Sphere (POS) method reproduce the correlation. The effect of the MM force constants on the conformation of the ligand has been extensively studied. The MM study clarified that the conformation of the macrocycle is principally determined by the length of the coordination bond and that the methyl groups substituted at the imine carbon plays an important role in the conformation of the macrocycles. Two X-ray crystal structure analyses of macrocycle LH complexes, [Ba(LH)(ClO4)2Ba(LH) (H2O)(ClO4)-(μ-ClO4)] and [Sr(LH)(ClO4)2], were included in the study to complement the structural data.
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