SPARKLE MODEL FOR THE QUANTUM-CHEMICAL AM1 CALCULATION OF EUROPIUM COMPLEXES

被引:115
作者
DEANDRADE, AVM [1 ]
DACOSTA, NB [1 ]
SIMAS, AM [1 ]
DESA, GF [1 ]
机构
[1] UNIV FED PERNAMBUCO,DEPT QUIM FUNDAMENTAL,BR-50000 RECIFE,PE,BRAZIL
关键词
D O I
10.1016/0009-2614(94)00829-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
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页码:349 / 353
页数:5
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