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. Author manuscript; available in PMC: 2013 Jul 18.
Published in final edited form as: J Am Chem Soc. 2012 Jul 3;134(28):11350–11353. doi: 10.1021/ja303443m

Figure 2.

Figure 2

Lowest-energy M06/SDD(Ir)/6-31+G**(C H O N B) transition state (a) and intermediate (b) for C–H activation of pyrrole at the 2-position by model complex Ir(bipy)(Beg)3 (eg = ethyleneglycolate). The NH–O distances and distortions for Ir–C–C and Ir–C–N angles indicate N–H–O hydrogen bonding.