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. Author manuscript; available in PMC: 2011 Dec 3.
Published in final edited form as: J Org Chem. 2010 Nov 2;75(23):8088–8099. doi: 10.1021/jo101636w

Table 1.

Structural and energetic metrics of the endo-TS1 and exo-TS1 transition structures.

graphic file with name nihms250221u6.jpg
r1 (Å) r2 (Å) r3 (Å) r4 (Å) r5 (Å) iv‡
(cm-1)		 Erela
endo-TS1 2.241 1.657 1.816 1.189 1.337 -390 0.5
exo-TS1 2.225 1.656 1.802 1.189 1.335 -367 0.0
a

Relative computed gas phase [B3LYP/6-31+G(d,p)] energies in kcal/mol.