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. Author manuscript; available in PMC: 2014 Apr 17.
Published in final edited form as: J Am Chem Soc. 2013 Apr 2;135(15):5848–5858. doi: 10.1021/ja4010267

Figure 3.

Figure 3

The most favorable pathway of ethenolysis of trans-2-butene with catalyst 5. Gibbs free energies and enthalpies (in parenthesis) are in kcal/mol and with respect to the most stable ruthenium ethylidene complex 47 (an isomer of 27, see Figure 4). For clarity, the chelating adamantyl group is not shown in the 3D transition state structures. In subsequent steps, 27 reacts with ethylene to regenerate 21. This is identical to the second half of the catalytic cycle in the reaction with cis-2-butene (see Figure 2).