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. Author manuscript; available in PMC: 2010 Jun 3.
Published in final edited form as: Chem Res Toxicol. 2009 Mar 16;22(3):526–535. doi: 10.1021/tx800402y

Figure 5.

Figure 5

Relative energies in solution of Pathway B via the enol (solid blue line) or ketone (red dashed line) for formation of Gh, 7, from Sp, 1 calculated at IEF-PCM/B3LYP/aug-cc-pVTZ//B3LYP/6-31+G(d,p).