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

Abstract

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.

Keywords:

• Organometallic complex
• Ruthenium(II)
• Homogeneous catalysis
• Molecular mechanics simulations
• ESFF

Acknowledgements

This work is funded by the Department of Trade and Industry's “Manufacturing Molecules Initiative” with contributions from AstraZeneca, GlaxoSmithKline, Johnson Matthey and Pfizer. EJP thanks Dr Sam French, Dr Alexey Sokol and Dr Scott Woodley for useful discussions. We thank Dr John Davies of the University of Cambridge for X-ray structure analysis of S-XylPPhos–RuCl₂–S,S-DPEN.

Additional information

Notes on contributors

E. J. Palin

Present address: Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK.