Tools for ligand design now more powerful

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diagram of metal complexes
The extended model reproduces the structures of 3411 known metal complexes, such as shown above, to within 0.013 Å for bond distances, 1.9° for angles, and 3.3° for torsion angles.

CMI scientists at Ames Laboratory, Iowa State University and industry collaborator Supramolecular Design Institute conducted this research.

Achievement
Molecular-mechanics computer model now extended to accurately predict the metal complex structure of more ligands with application in rare earth separation.

Impact

  • The design of pre-engineered ligands significantly accelerated from years to months: 
  • By avoiding trial and error approach, new ligand development time and cost reduced by order of magnitude

Approach

  • Using empirical relationships and crystal-structure data , algorithms developed predict the structures of metal complexes with new ligands
  • New algorithms now added to CMI’s MENGINE software, available for download at no cost
  • MENGINE software performance validated by comparing calculated geometries with experimental data