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

作　　者：S. P. SINHA Alfredo M. SIMAS Gustavo L. C. MOURA 

机构地区：[1]SRD,6565 Willowick Pl.,Dayton,OHIO 45459-3005,U.S.A. [2]Departamento de Quimica Fundamental,CCEN,Universidade Federal de Pernambuco,50590-470,Recif e,PE,Brazil

出　　处：《Journal of Rare Earths》2010年第S1期83-85,共3页稀土学报（英文版）

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.

关 键 词：lanthanide complex theoretical models octacoordination dipyridyl p henanthroline MOPAC SPARKLE rare earths 

分 类 号：O641.4[理学—物理化学]