2000 Volume 26 Issue 4 Pages 517-522
A novel molecular mechanics force field for lanthanoid complexes coordinated to O atoms of phosphate, phosphonate, carboxylate, and aqua type ligands is presented. The ligand-metal-ligand (L-M-L) bending interaction is modeled with 1, 3-nonbonded interactions (point on a sphere approach) and a harmonic M-L stretching potential is used for the stretching modes. A quantitative structure property relationship (QSPR) could be obtained, which relates the complexation strain energy difference between the lanthanoid cations and La (III) with their relative extractability. We consider that the molecular mechanics is an efficient tool for the design of next-generation extractants of phosphate, phosphonate and carboxylate types having the specific lanthanoid (III) extractability properties.