Macrocyclic ligands hole-size selectivity

By far the widest area of application of molecular mechanics and related methods toward the design of metal ion selective ligands is the calculation of the hole size of macrocyclic ligands. The simplest method for determining the hole size R, is to measure from crystal stmctural data the mean distance J h of the donor atom positions from their centroid, and to correct it with the covalent radius for the size... 

Molecular mechanics has been employed widely to the design of metal-ion-selective ligands. The calculations usually concern determining the hole size of a macrocyclic ligand system. 

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