Conformational Analysis of Bis-(N,N-Dimethylisoleucinato)copper(II): Estimation of the Diastereoselectivity Effect by Means of two Approximate Methods

The consistent force field (CFF) method was used to calculate · the energies and geometries of the conformers of two diastereomeric species ([Cu(L-ligand)2] and [Cu(L-ligand) (o-ligand)] isomers) of bis-(N,N-dimethylisoleucinato)copper(II) complex. By means of two approximate methods (consistent within 0.02 kJ mol-1), it was possible to estimate the diastereoselectivity effect knowing the true energies of only 32 lowest conformes. The calculated diastereoselectivity effect is in rough accordance with the experimentally measured values and, besides, is equal to the value predicted for the analogous N,N-dimethylvalinato complexes