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Calculated vs. Experimental Isotope Effects and Transition State Structure

1 Calculated vs. Experimental Isotope Effects and Transition State Structure [Pg.126]

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. [Pg.126]




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And isotope effects

And isotopic effects

And transition states

Experimental and calculated

Experimenter effects

Isotope effects calculation

Isotopes and transition

Isotopic structures

Structural effects, and

Structure calculations

Structure states

Transition effects

Transition state structures structural effects

Transition states structural effects

V structure

V transition

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