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. Author manuscript; available in PMC: 2013 Mar 7.
Published in final edited form as: J Am Chem Soc. 2012 Feb 22;134(9):4053–4056. doi: 10.1021/ja211905e

Figure 1.

Figure 1

B3LYP optimized geometries (Å and degrees), and doublet-quartet energy gap, 2,4ΔE (kcal/mol) of Cpd 0 in the conformations LW1 (a) and LM1 (b). Note the NH---S H-bond in (b).