【摘要】 应用量子化学ＣＮＤＯ／２法计算了２４种苯的硝基衍生物的最低空轨道能Ｅ_ＬＵＭＯ．用所得Ｅ_ＬＵＭＯ代替半波还原电位Ｅ_１／２进行定量结构活性相关性（ＱＳＡＲ）研究，得到满意结果。更多还原

【Abstract】 The energy of the lowest unoccupied molecular orbital(E(LUMO)) of 24 nitrobenzene and its derivations was predicted by the quantum chemical method CNDO/2.The quantitative structure-activity relationship (QSAR) study was performed using E(LUMO) instead of the half-wave reduction potential E1/2,a satisfying result has been obtained.更多还原