Sparkle model for the quantum chemical AM1 calculation of europium complexes of coordination number nine

摘要: Abstract Recently, we have proposed the representation of lanthanides within AM1 as sparkles for purpose obtaining ground state geometries their complexes. In present work tested our quantum chemical sparkle model prediction crystallographic structure tris (dipivaloylmethanato) (2,2′:6′,2′'-terpyridine) europium(III), a complex with coordination number nine. Considering polyhedron, interatomic distances averaging 2.83 A and bond angles could be predicted an average deviation 0.12 5° respectively. This finding reinforces consequently notion that lanthanide-ligand interaction is essentially electrostatic.