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One referee suggested we conducted the calculations using an explicit solvent molecule or continuum solvent approach. We conducted a test calculation on the step L-→ M+ N and found that the PCM model, using CH 2Cl2 as solvent gave a 9.1 kcal mol-1 energy difference against 11.2kcal mor-1 in the gas phase. Therefore we believe that in this case the gas phase calculations give acceptable results
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One referee suggested that the complex could be activated by reductive elimination of the phosphonium salt allyl-PCy3, Such reactions have been observed with bis-phosphane complexes, see C. Amatore, A. Jutand, M. A. M. Barki, G. Meyer, L. Mottier, Eur. J. Inorg. Chem. 2001, 873-880
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However, we did not observe such species by ESI/MS, see ref. [45], see the Supporting Information.
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However, we did not observe such species by ESI/MS, see ref. [45], see the Supporting Information.
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93
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67650578495
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Although in the case of PCy3, the energy difference is only 1.1 kcal.mol-1, see the Supporting Information
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Although the complex resulting from the second oxidative addition is the same as that resulting from the first oxidative addition, in the first case I is formed together with 2-propenylimidazolium wheras 2arylimidazolium is liberated in the second case, hence the different name
-
Although the complex resulting from the second oxidative addition is the same as that resulting from the first oxidative addition, in the first case I is formed together with 2-propenylimidazolium wheras 2arylimidazolium is liberated in the second case, hence the different name.
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99
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This is consistent with the fact that we failed to isolate the phenyl analogue of 7a due to extensive decomposition to Pd black: A. T. Normand, PhD Thesis, Cardiff University UK, 2007
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This is consistent with the fact that we failed to isolate the phenyl analogue of 7a due to extensive decomposition to Pd black: A. T. Normand, PhD Thesis, Cardiff University (UK), 2007.
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