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0242402669
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note
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Calculations on 3a were carried out using the Gaussian98 and the Turbomole5.5 suite of programs. Gaussian98 calculations which were used as input for CDA-analysis were done on the B3LYP level of theory using the 6-31G(d) basis set for C, H, N and P and a (441/2111/31/1) valence basis for Ru associated with a non relativistic small core ECP. Turbomole calculations were carried out on the BP86 level of theory taking advantage of the RI-DFT method using the TZVP basis set together with a quasirelativistic ECP for Ru. All geometry optimisations were carried out with no constraints and all geometries were checked to be minima on the hypersurface by frequency calculations (zero imaginary frequencies). Further details and the full references for the computational methods are compiled in the Supplementary Material.
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26
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0037042290
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For metallation of the ortho-methyl groups in Ru-IMes complexes under much more forcing conditions, see: R. F. R. Jazzar, S. A. Macgregor, M. F. Mahon, S. P. Richards, M. K. Whittlesey, J. Am. Chem. Soc. 2002, 124, 4944-4945.
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27
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0034296864
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and references cited therein
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For precedence of exchange processes in cyclohexyl groups attached to ruthenium phosphine groups see: C. Six, K. Beck, A. Wegner, W. Leitner, Organometallics 2000, 19, 4639-4642 and references cited therein.
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