Computational Chemistry of Complexes of Lanthanides

 

• Properties of lanthanides: 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 MOPAC2012 and MOPAC2009.


• 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.
   
• The lanthanide contraction is taken into account by the Sparkle Model.
   
• To run Lanthanide Complexes Sparkle Model calculations, simply download MOPAC2012 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
  
  
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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.

Properties of lanthanides.