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A theoretical potential for the puckering of dibenzo-p-dioxin

1990; Elsevier BV; Volume: 204; Linguagem: Inglês

10.1016/0166-1280(90)85059-v

1872-7999

Ted Schaefer, Rudy Sebastian,

Toxic Organic Pollutants Impact

Geometry-optimized STO-3G MO computations at various folding angles are reported for dibenzo-p-dioxin, for which some ambiguity exists concerning its puckering behaviour. The planar molecule is computed to be most stable, but compared to thermal energies the potential is very flat near the minimum. At 300 K the average folding angle is calculated as 168.3°. The theoretical puckering potential appears to be consistent with the available experimental data for solutions of dibenzo-p-dioxin and possibly also for the crystal. The 4-31G MO geometry is given for the planar molecule.