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• W2071598051 abstract "Considering that the bonds between a lanthanide and its ligands essentially possess an electrostatic character, we propose the representation of rare-earth elements within AM1 as sparkles. To parametrize the sparkle model we have used the known geometry of the complex tris (acetylacetonate) (1,10-phenantroline) of europium (III). Interatomic distances for the coordination polyhedron, averaging 2.81 Å, could be predicted with an average deviation of 0.13 Å. In short, this is a simple lanthanide-ligand electrostatic model which simultaneously treats the organic ligands and their interactions with the powerful AM1 method, yielding results of useful accuracy." @default.
• W2071598051 created "2016-06-24" @default.
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• W2071598051 date "1994-09-01" @default.
• W2071598051 modified "2023-10-12" @default.
• W2071598051 title "Sparkle model for the quantum chemical AM1 calculation of europium complexes" @default.
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• W2071598051 doi "https://doi.org/10.1016/0009-2614(94)00829-9" @default.
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