Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Conformation of 18-Membered Tetraimino Macrocyclic Complex; Structure of Two Metal Complexes and Molecular Mechanics Study
Taro TsubomuraMitsuru ItoTomochika Fujita
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2002 Volume 75 Issue 11 Pages 2393-2402


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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© 2002 The Chemical Society of Japan
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