Octyl cation systems

Only the 1,6-p-H-bridged structures (24 and 25) are discussed in detail here since these lead to six-membered rings and their transition-states for dehydrocyclization are smaller than for the 1,5-p-H-bridged 23. However, since 23 is the global minimum for the octyl cation system, it will be used as an arbitraiy zero reference point for energy comparison between other isomers. 

Table VI. Overall AEreacti0I1 at B3LYP and SCS-MP2/6-31G for the 1,6-fi-H-bridged 2- and 3-octyl cation systems (structures 24 to 27). 

Figure 15. The overall calculated energy profile for the 2- (—) and 2- (- - -) octyl cation systems (24 and 26). The zero reference point is structure 23. The calculated structures for the ground-states and transition-states are shown in... 

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