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. Author manuscript; available in PMC: 2011 Mar 17.
Published in final edited form as: J Am Chem Soc. 2010 Mar 17;132(10):3304–3311. doi: 10.1021/ja903653j

Figure 4.

Figure 4

To isolate the relative π-stacking interactions in the transition states (ΔΔEπ), the C—C bonds in the M05-2X optimized TS2 and TS3 structures were cut as indicated by the wavy lines and replaced with hydrogens to yield a benzene dimer with the same geometry as that present in each transition state.