• Would you like to predict the structures and properties of your lanthanide complexes?


• First optimize its geometry with the Lanthanide Complexes Sparkle Model, fully implemented in Mopac 2009.


• Lanthanide Complexes Sparkle Model calculations are hundreds of times faster than ab-initio ones, leading to geometries of comparable accuracy, especially for ligands with directly coordinating nitrogen or oxygen atoms.


• At the sparkle geometries, you can then proceed and carry out the higher level quantum chemical calculations you want!  


• Due to the lanthanide series properties, knowledge of these geometries is essential for ligand field theory applications to complexes of lanthanides, especially for luminescence research.


• To run Lanthanide Complexes Sparkle Model calculations, simply download Mopac 2009 from Stewart Computational Chemistry, free for academics!

• The Lanthanide Complexes Sparkle Model makes it feasible to search for ligands in a combinatorial manner for the a priori computer aided molecular design of:
  • highly luminescent complexes of lanthanides, contributing to the chemistry of material science;
  
  
  • light conversion molecular devices;
  
  
  • gadolinium coordination compounds for magnetic resonance imaging
  
  

Sparkle is a lanthanide complexes computational chemistry model which exploits the lanthanide series characteristics to accurately predict geometries of the coordination polyhedra of complexes of ions of the rare earth metals.