Comparison between the theoretical models and experimental structures of some octacoordinated Ln(III)-bis-dipyridyl-bis-dichloroacetato-diaquo complexes and their phenanthroline analogues

The title complexes were modeled using the semiempirical MOPAC and the newly developed SPARKLE paramerters of the lanthanides. The calculated bond distances and angles agreed well with those found from crystal structure measurements. This technique allows us to screen a large number of molecules and get structural information within a very short time.