Abstract
Rotation of pivot bond in bicyclohexyls and phenylcyclohexanes carrying methyl groups vicinal to the rotating bond have been simulated by the second derivative molecular mechanics calculations. Barriers are characterized by long-range nonbonded interaction types occurring across the pivot bond such as gg, gp (p=progauche), po (o=ortho), ge (e=eclipse), ggg and gpo with alternating signs regarding gauche and progauche. Very high barriers are expected to appear when at least one 1,b interaction type, ggg or gpo, occurs simultaneously with another interaction type. Experimental examples including known atropisomers have been interpreted in the light of the present results.
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