摘要
采用半经验分子轨道ＡＭ１方法计算了１８种硝基芳烃化合物的分子轨道能ＥＨＯＭＯ、ＥＬＵＭＯ、ＥＮＬＵＭＯ、ＥＮＨＯＭＯ，生成热ΔＨｆ０，偶极矩μ等量化参数；结合一阶价分子连接性指数１Ｘｖ和正辛醇／水分配系数ｌｏｇＫｏｗ与发光菌的３０ｍｉｎ－半数活性浓度（ＥＣ５０）、黑呆头鱼９６ｈ－急性毒性值建立了包括ＥＮＬＵＭＯ在内的多参数ＱＳＡＲ模式，探讨了硝基芳烃化合物的毒性作用机制．研究表明，硝基芳烃化合物的生物活性不仅与最低空轨道能ＥＬＵＭＯ有关，而且次最低空轨道能ＥＮＬＵＭＯ的毒性贡献也不可忽视．
E HOMO , E LUMO , E NLUMO , E NHOMO , ΔH f 0, μ of 18 nitroaromatic compounds are calculated by semiempirical molecular orbital AM1 method.The model of multivariate including E NLUMO has been established.It is a combination of molecular connectivity index values of first order,octanol/water partition coefficient log K ow ,30min EC50 of photobacteria and acute toxicity data of fathead minnow for 96h.The mechanism of toxicity for nitroaromatic compound was discussed.The studies suggest that biological activities of nitroaromatic compound are correlated not only to energy of the lowest unoccupied molecular orbital ( E LUMO ) but also to next lowest unoccupied molecular orbital( E NLUMO ).
出处
《环境科学》
EI
CAS
CSCD
北大核心
1999年第2期68-70,共3页
Environmental Science
基金
霍英东教育基金
