SPARKLE MODEL FOR THE QUANTUM-CHEMICAL AM1 CALCULATION OF EUROPIUM COMPLEXES
SPARKLE MODEL FOR THE QUANTUM-CHEMICAL AM1 CALCULATION OF EUROPIUM COMPLEXES
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DOI：
10.1016/0009-2614(94)00829-9
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发表时间：
1994-09-09
影响因子：
2.8
通讯作者：
DESA, GF
中科院分区：
文献类型：
--
作者：
DEANDRADE, AVM;DACOSTA, NB;DESA, GF
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) (1,10-phenantroline) of europium (III). Interatomic distances for the coordination polyhedron, averaging 2.81 angstrom, could be predicted with an average deviation of 0.13 angstrom. 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.
