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2,3,7,8-四氯二苯并对二噁英(2,3,7,8-TCDD)是一种毒性很强(对豚鼠口服半致死剂量LD_(50)=0.6～2μg/kg)、危害很广泛的环境污染剂.能引起以“氯座疮”(一种类似于青春期粉刺的皮肤病)为主要特征的一系列难以治愈的疾病,是一种能致死、致癌和致畸变的细胞毒.显然,研究其电子结构对弄清其毒理作用机制是很有帮助的. 为便于比较,我们合成了化合物Ⅰ、Ⅱ和Ⅲ,测定了它们的晶体结构,并应用INDO法对它们的电子结构进行了计算,结合对它们的毒性测定结果,讨论了这类化合物的电子结构与生物活性之间可能存在的关系。
2,3,7,8-tetrachlorodibenzo-p-dioxins (2,3,7,8-TCDD) is a highly toxic (oral LD50 (50) = 0.6-2 μg / kg) and a wide range of environmental polluting agents.A series of refractory diseases characterized by “acne” (a skin disease similar to puberty acne) is a disease that can kill, cause cancer and cause It is clear that the study of its electronic structure is very helpful to find out its toxicological mechanism.For comparison, we synthesized compounds Ⅰ, Ⅱ and Ⅲ, measured their crystal structure, and applied the INDO method The electronic structures of these compounds were calculated and the possible relationship between the electronic structures and biological activities of these compounds was discussed based on the results of their toxicity determination.