A molecular mechanics investigation of the structures and energetics of two classes of Ru(II) complexes with applications in homogeneous catalysis
| Autor: | C. R. A. Catlow, G. A. Grasa, E. J. Palin |
|---|---|
| Rok vydání: | 2006 |
| Předmět: |
chemistry.chemical_classification
Ketone General Chemical Engineering Aromatic ketones Enantioselective synthesis Homogeneous catalysis General Chemistry Condensed Matter Physics Molecular mechanics Catalysis Turn (biochemistry) chemistry Computational chemistry Modeling and Simulation Organic chemistry General Materials Science Information Systems |
| Zdroj: | Molecular Simulation. 32:901-929 |
| ISSN: | 1029-0435 0892-7022 |
| Popis: | We have used the extensible systematic forcefield (ESFF) to model two classes of chiral organometallic complexes with Ru(II) centres, both complexes having been shown to have excellent catalytic performance with respect to asymmetric ketone hydrogenation. Our results compare favourably with all available experimental data for these complexes, illustrating that the ESFF can be applied successfully to these systems. The results we obtain are useful and relevant in connection with the study of these complexes as catalysts and in turn the results support the further use of the ESFF for modelling other organometallic complexes. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|