Comparison between the theoretical models and experimental structures of some oc tacoordinated Ln(Ⅲ)-bis-dipyridyl-bis-dichloroacetato-diaquo complexes and their phenanthroline analogues
Comparison between the theoretical models and experimental structures of some oc tacoordinated Ln(Ⅲ)-bis-dipyridyl-bis-dichloroacetato-diaquo complexes and their phenanthroline analogues
摘要
The title complexes were modeled using the semiempirical MOPAC and the newly developed SPARKLE paramerters of the lanthanides. The calculated bond dis tances and angles agreed well with those found from crystal structure measuremen ts. This technique allows us to screen a large number of molecules and get struc tural information within a very short time.
The title complexes were modeled using the semiempirical MOPAC and the newly developed SPARKLE paramerters of the lanthanides. The calculated bond dis tances and angles agreed well with those found from crystal structure measuremen ts. This technique allows us to screen a large number of molecules and get struc tural information within a very short time.
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