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Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes

✍ Scribed by Filho, Manoel A. M.; Dutra, José Diogo L.; Rocha, Gerd B.; Freire, Ricardo O.; Simas, Alfredo M.

Book ID
120825950
Publisher
The Royal Society of Chemistry
Year
2013
Tongue
English
Weight
692 KB
Volume
3
Category
Article
ISSN
2046-2069

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Sparkle model for the quantum chemical A
Sparkle model for the quantum chemical AM1 calculation of europium complexes
✍ Antônio V.M. de Andrade; Nivan B. da Costa Jr.; Alfredo M. Simas; Gilberto F. de 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 450 KB

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, l