A molecular mechanics investigation of the structures and energetics of two classes of Ru(II) complexes with applications in homogeneous catalysis

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 avai...

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Bibliographic Details
Published in:Molecular simulation 2006-09, Vol.32 (10-11), p.901-929
Main Authors: Palin, E. J., Grasa, G. A., Catlow, C. R. A.
Format: Article
Language:English
Subjects:
ESFF
Homogeneous catalysis
Molecular mechanics simulations
Organometallic complex
Ruthenium(II)
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Summary: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.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927020600982491