Rep:Physical:HughLaurie
The Cope Rearrangement
The purpose of this exercise is to investigate the reactivity and transition states involved in the sigmatropic, perycyclic rearrangement of 1,5-hexadiene - the mechanism of which is shown below
Optimising the reactants and products
A molecule of 1,5-hexadiene with anti-linkage (approximately anitperiplanar) was built using Gaussview, and its structure was optimised using the Hartree-Fock method, and the 3-21G basis set. The memory limit for this calculation was specified at 250MB. When optimised, the energy of the molecule was found to be -231.69260 (a.u.), and having been symmetrized, its symmetry was given as C2.
