2-Heptyl cation systems dehydrocyclization

Figure 9. B3LYP/6-3IG Energy profile (LE) for 6 ring (- - ) vs. 5 ring (—) dehydrocyclization in the 2-heptyl cation system. The arbitrary zero reference point is the cis 1-5-p-H-bridged cation 16 (see footnote (a) in Table II). The transition-state structures have been shown in Figure 6. The product ions are the I-2-dimethylcyclopentyl cation 20 and the I-methylcyclohexyl cation 21, respectively, and these have almost the same energy at B3LYP/6-3IG level.

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