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. Author manuscript; available in PMC: 2010 Feb 11.
Published in final edited form as: J Am Chem Soc. 2009 Feb 11;131(5):1947–1957. doi: 10.1021/ja8079548

Figure 9.

Figure 9

Endo and Exo TSs of the 1d and 1e+A2 Cycloadditions. Gas-phase enthalpies of activation computed at the B3LYP/6−31G(d) level. Free energies of activation computed by B3LYP/6−31G(d), corrected for solvent effects by PCM single-points at HF/6−31+G(d,p). Interatomic distances around the forming ring in Å and angles of pyramidalization at the termini of the partially formed bonds are labeled.