Calculated vs. Experimental Isotope Effects and Transition State Structure

1 Calculated vs. Experimental Isotope Effects and Transition State Structure 

The bond lengths in the optimized transition structures at the three levels of theory are tabulated (Table 4.1). B3LYP/6-31G gave the best agreement with activation energy relative to the experimentally observed activation every of the rearrangement of 2-OTMS allyl vinyl ether. The calculated relative activation energies for the 2-OH versus the parent allyl vinyl ether were most accurate at the RHF/ 6-31G level. 

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