Molecular design of polydentate complexing agents: from topological analysis to molecular mechanics

Russ. J. Coord. Chem., v.22 (5), p. 354-356 (1996)

ABSTRACT. The paper, which is based upon plenary lecture presented at XVIII Tchugaev Conference on the Chemistry of Coordination Compounds (Moscow, 1996), reviews major steps of the molecular design of polydentate complexing agents with predefined properties (in particular, coordination stereochemistry). These steps are: (i) topological analysis of various polydentates and isomerism in their complexes; (ii) semi- quantitative consideration, which is based upon the analysis of chelate rings fusion in complexes; and (iii) molecular mechanics calculations of ligand/ complex structure. Each step is discussed in depth; topics of special interest are (i) topological compatibility of various ligands/polyhedra; (ii) predicting stereochemistry of the whole complexes through the conformational properties of separate chelate rings and mutual influence thereof; and (iii) improvement of conventional molecular mechanics' ability to deal with coordination compounds. The consistent use of all three levels design tools is illustrated by the design of aminopolycarboxylate lanthanides chelators for prospective MRI (Magnetic Resonance Imaging) application.

Laboratory of Preconcentration