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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2016-01-01
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| Series: | PLoS ONE |
| Online Access: | http://europepmc.org/articles/PMC4880313?pdf=render |
| _version_ | 1818360520349057024 |
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| author | Manoel A M Filho José Diogo L Dutra Gerd B Rocha Alfredo M Simas Ricardo O Freire |
| author_facet | Manoel A M Filho José Diogo L Dutra Gerd B Rocha Alfredo M Simas Ricardo O Freire |
| author_sort | Manoel A M Filho |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-13T21:02:06Z |
| format | Article |
| id | doaj.art-efc0481a18d14762b382a5360a8e5db3 |
| institution | Directory Open Access Journal |
| issn | 1932-6203 |
| language | English |
| last_indexed | 2024-12-13T21:02:06Z |
| publishDate | 2016-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj.art-efc0481a18d14762b382a5360a8e5db32022-12-21T23:31:34ZengPublic Library of Science (PLoS)PLoS ONE1932-62032016-01-01115e015450010.1371/journal.pone.0154500Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium.Manoel A M FilhoJosé Diogo L DutraGerd B RochaAlfredo M SimasRicardo O FreireThe 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.http://europepmc.org/articles/PMC4880313?pdf=render |
| spellingShingle | Manoel A M Filho José Diogo L Dutra Gerd B Rocha Alfredo M Simas Ricardo O Freire Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium. PLoS ONE |
| title | Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium. |
| title_full | Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium. |
| title_fullStr | Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium. |
| title_full_unstemmed | Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium. |
| title_short | Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium. |
| title_sort | parameters for the rm1 quantum chemical calculation of complexes of the trications of thulium ytterbium and lutetium |
| url | http://europepmc.org/articles/PMC4880313?pdf=render |
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