Sparkle model for the quantum chemical AM1 calculation of europium complexes

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

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 450 KB
• Volume: 227
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00829-9

✦ Synopsis

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.