二恶英物质的结构性质分析

Molecular structure and properties of dioxin

利用商业化的分子模拟软件,在分子力学计算的基础上,对二恶英分子的最稳定构型、最高占据轨道、电荷密度分布图和溶剂可及表面等进行了研究,并给出了二恶英的VRML分子模型,计算出分子的物理化学性质.对二恶英分子物质结构性质的分析将有助于从理论上寻找控制与治理二恶英污染的技术手段和方法.

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.