【摘要】 为揭示标题化合物结构与活性的关系,采用量子化学AM1方法对二苯甲基哌嗪类化合物进行了量子化学计算,根据计算结果分析了12种化合物的生成热、总能量、电子能量、偶极矩、前沿轨道能级和电子结构等与其活性的关系,结果发现这类物质的结构与活性之间存在着一定的相关关系,其活性部位主要集中在苯环和杂环上,而活性的大小与取代基的种类及位置有关,吸电子能力强的基团(如—F,—NO2)的引入有利于最低空轨道能级的降低,使化合物的活性提高.更多还原

【Abstract】 To reveal the relation between the structure and activation of a compound, AM 1 method of quantum chemistry is adopted for the calculation of diphenyl methyl piperazine. According to the calculation results, the relation is analyzed between the activity and the generation heat, the total energy, the electronic energy, the orbit energy level of forward position and the electronic structure of twelve kinds of compounds. It is discovered that there exists an interrelation between the structure of these substances and the activity, whose active positions are mainly centralized at benzene ring and miscellaneous ring. The degree of the activity has much to do with the positions and the kinds that replace the methyl. The introduction of the methyl group (—F, —NO2), which holds a strong ability of inhaling electronics, will be much helpful to downgrading of the minimum empty orbit energy level and to the upgrading of the activation of a compound.更多还原