User:Cah12
Physical Module
Transition states are defined as the point where the potential energy is the highest and is also the saddle point of the reaction. Using the Gaussian software the transition state of several reactions are established after they have been computed, optimised and qualities determined. The first transition state to be investigated is the [3,3] Cope Rearrangement through its various reaction conformations and activation energy of each conformation. Then the transition states of the two separate Diels-Alder reactions are studied using their molecular orbital mixing along with the allowed and forbidden transition states, finally its endo and exo conformations are simulated looking at the reaction between cyclohexa-1,3-diene and maleic anhydride.
The Cope Rearrangement Tutorial
Our aim is to locate the low-energy minima and transition structures on the C6H10 potential energy surfaces so that the preferential mechanism is determined.