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https://ri.ufs.br/jspui/handle/riufs/25244| Document Type: | Artigo |
| Title: | Parameters for the RM1 quantum chemical calculation of complexes of the trications of thulium, ytterbium and lutetium |
| Authors: | Machado Filho, Manoel Alves Dutra, José Diogo de Lisboa Rocha, Gerd Bruno da Simas, Alfredo Mayall Freire, Ricardo Oliveira |
| Issue Date: | 2016 |
| Resumo : | 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 Structural Database. Results indicate that, for thulium complexes, the accuracy in terms of the distances between the lanthanide ion and its directly coordinated atoms is about 2%. Corresponding results for ytterbium and lutetium are both 3%, levels of accuracy useful for the design of lanthanide complexes, targeting their countless applications. |
| Keywords: | RM1 Quantum Chemical Calculation Lanthanide complexes |
| ISSN: | 1932-6203 |
| Is part of: | PloS One |
| Language: | eng |
| Publisher / Institution : | Public Library of Science |
| Citation: | MACHADO FILHO, M. A. et al. Parameters for the RM1 quantum chemical calculation of complexes of the trications of thulium, ytterbium and lutetium. PloS One, San Francisco, v. 11, n. 5, 2016. Disponível em: https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0154500. Acesso em: 3 jul. 2026. |
| License: | Creative Commons Atribuição 4.0 Internacional (CC BY 4.0) |
| Identifier: | https://doi.org/10.1371/journal.pone.0154500 |
| URI: | https://ri.ufs.br/jspui/handle/riufs/25244 |
| Appears in Collections: | DQI - Artigos de periódicos |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| ParametersRM1QuantumChemicalCalculation.pdf | 664,67 kB | Adobe PDF |  View/Open |
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