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. Author manuscript; available in PMC: 2013 Apr 11.
Published in final edited form as: Nature. 2012 Oct 11;490(7419):208–212. doi: 10.1038/nature11518

Figure 5. Computed free energy changes for a representative HDDA-initiated cascade.

Figure 5

Free energies of reaction [M06-2X/6-31+G(d, p)] for the aryne-generating (26 to 27) and tert-butanol (tBuOH) trapping (27 to 28) stages highlight the favorable thermodynamics associated with both the triyne cycloisomerization and aryne trapping events.