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We were unable to locate the transition state between IIIb (agostic) and IIIh by using automated procedures in the Mulliken software. Therefore, we completed a linear synchronous transit calculation connecting IIIb (agostic) with IIIh. Then we picked selected points near the top of the energy barrier, and carried out several additional calculations in which we optimized all of the parameters except the Ir-Ir-H angle. We believe that we have located the transition state by this means to within 0.5 kcal/mol. Additional studies are in progress to further examine the nature of the transition state for this system.
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