Molecular structure and properties of dioxin

Dioxin compounds have been known as extra-toxic substance for many years. Molecular mechanics calculations to evaluate the conformation of structure, and to determine structure relationship properties are put forward. The investigations allow the correlation of molecular structures of dioxin with its properties, such as mass, partial charges, surface area, steric energy, frontier molecular orbital. The VRML molecular model of dioxin is illustrated. The principal aim is to develop an efficient method to control dioxin.