Cyclohexane Relaxation

From WikidChem

From the table we can see that before the relaxation more energy is stored in the vdW forces such as the 1,4 vdW and the Non-1,4 vdW. However, to balance the "force", and considering the constant for the vdW is smaller than that of the bond stretching and bond bending, it will reduce the total energy if we place a higher priority on vdW in stead of bond stretching. Because the softer force system will store more energy than the rigid ones in respect to the same distance and movement.

As can be seen in the diagram, the result of the slight change of bond torsion that is the reduce of vdW forces lead to a 1.33 Cal/mol reduction of total energy.

Ge Yang.