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Quantum chemical investigation by the AM1 method of the catalytic cyclodehydration of 1,4-butanediol

✍ Scribed by M. Fleisher; L. Leite; A. Lebedev; E. Lukevics

Publisher
Springer US
Year
1998
Tongue
English
Weight
300 KB
Volume
34
Category
Article
ISSN
0009-3122

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Sparkle model for the quantum chemical A
Sparkle model for the quantum chemical AM1 calculation of europium complexes
✍ AntΓ΄nio V.M. de Andrade; Nivan B. da Costa Jr.; Alfredo M. Simas; Gilberto F. de πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 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