Electronic structure and dynamics
Dr. Adrian Mulholland
The barrier for the Claisen
rearrangement of chorismate to prephenate reaction can be calculated as the
difference in energy between chorismate and the transition state
structure.
Energy of chorismate: -837.247612027 H
Energy of
transition state: -837.208675153 H
Barrier to reaction: 0.038936874H
(per molecule)
which is equivalent to 102.2 kJ mol-1
This compares to an activation free
energy (DG‡) in solution of 101.2 kJ mol-1, so
the agreement is good.
(This result was calculated using ‘density-functional theory’).