Conformation calculations on strained aromatic molecules

Interaction potentials for unconnected atoms are refined, together with the elastic constants needed to calculate conformations for strained molecules from the mechanical model. Equilibrium configurations are derived for octachloronaphthalene, 1, 4, 5, 8-tetrabromonaphthalene, 3, 5-dichloroanthracene, benzene halides, 2, 2-paracyclophane, diphenyl, and 5, 6-dichloro-11, 12-diphenylnaphthacene. The results agree satisfactorily with experiment. It is concluded that the model allows interpretation and a priori prediction of conformations for strained aromatic systems.