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Sparkle model for the quantum chemical AM1 calculation of europium complexes by Antônio V.M. de Andrade; Nivan B. da Costa Jr.; Alfredo M. Simas; Gilberto F. de Sá is a Physics and Astronomy article available to read on EtoBox.

What is Sparkle model for the quantum chemical AM1 calculation of europium complexes about?

Considering that the bonds between a lanthanide and its ligands essentially possess an electrostatic character, we propose the representation of rare-earth elements within AM 1 as sparkles. To parametrize the sparkle model we have used the known geometry of the complex tris (acetylacetonate) ( 1, lo-phenantroline) of europium( III). Interatomic distances for the coordination polyhedron, averaging 2.8 1 A, could be predicted with an average deviation of 0.13 A. In short, this is a simple lanthanide-l&and electrostatic model which simultaneously treats the organic ligands and their interactions with the powerful AMI method, yielding results of useful accuracy.

Who reads Sparkle model for the quantum chemical AM1 calculation of europium complexes?

Author

Antônio V.M. de Andrade; Nivan B. da Costa Jr.; Alfredo M. Simas; Gilberto F. de Sá

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1994

Language

EN

Field

Physics and Astronomy (Physical Sciences)