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采取半经验的量子化学计算方法研究了所有75种多氯代二苯并二(口恶)(口英)(PCDDs)的生成热和前线分子轨道能量,从还原脱氯和光激发难易的角度考察了PCDDs的降解性和结构之间的关系。研究发现氯取代数少、尤其是侧位(2-、3-、7-和8-)氯取代数较少的PCDDs更难降解。
The semiempirical quantum chemical calculations were used to study the formation heat and frontier molecular orbital energies for all 75 PCDDs. From the perspective of reductive dechlorination and light excitation, The relationship between the degradability and structure of PCDDs was investigated. The study found that PCDDs with fewer chlorine substitutions, especially in the lateral (2-, 3-, 7- and 8-) chloride substitutions, are more resistant to degradation.