Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium

The RM1 quantum chemical model for the calculation of complexes of Tm(III), Yb(III) and Lu(III) is advanced. Subsequently, we tested the models by fully optimizing the geometries of 126 complexes. We then compared the optimized structures with known crystallographic ones from the Cambridge Structura...

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Detalles Bibliográficos
Autores principales: Filho, Manoel A. M., Dutra, José Diogo L., Rocha, Gerd B., Simas, Alfredo M., Freire, Ricardo O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2016
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4880313/
https://www.ncbi.nlm.nih.gov/pubmed/27223475
http://dx.doi.org/10.1371/journal.pone.0154500

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4880313/
https://www.ncbi.nlm.nih.gov/pubmed/27223475
http://dx.doi.org/10.1371/journal.pone.0154500

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