Figure 2.
Free energy profile of the ring inversion of the cyclohexane molecule at 300 K obtained using VES and based on a force field generated with QuickFF.42 Schematic representation of the various configurations, with carbon atoms in black and hydrogen atoms in red and green. Due to the ring flip, the red atom transforms from an equatorial position toward an axial position. The employed collective variable corresponds to the average of two dihedral angles which stem from two different sets of four carbon atoms shown in the figure. Its value varies from −60° (chair) to +60° (inverse chair).