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Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) Complexes

โœ Scribed by Freire, Ricardo O.; da Costa, Nivan B.; Rocha, Gerd B.; Simas, Alfredo M.

Book ID
126903691
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
327 KB
Volume
2
Category
Article
ISSN
1549-9618

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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