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. Author manuscript; available in PMC: 2008 Sep 8.
Published in final edited form as: J Am Chem Soc. 2006 Jan 25;128(3):925–934. doi: 10.1021/ja056150x

Table 1.

Energy minima for N-phenoxycarbonyl pyridinium ion 2a

Entry Geometryb Erel (kcal/mol)
1 graphic file with name nihms63193t1.jpg 0.17
2 graphic file with name nihms63193t2.jpg 0.13
3 graphic file with name nihms63193t3.jpg 0.00
a

Ar= Ph, R= Me, R′= OPh

b

Energy minima located using DFT computations (B3LYP/6-31G*)