四唑衍生物结构及性质的理论研究

Theoretical Study on Geometries and Properties of Tetrazole Derivatives

在B3LYP/aug-cc-pvDZ水平上研究了7种取代基(-H,-CN,-N3,-OH,-NH2,-CH3和-NO2)取代四唑化合物碳上的氢原子生成的衍生物的几何结构、电子结构和含能性质.采用NBO方法计算了原子电荷,分析了分子内的相互作用.采用原子化方案计算了这7种衍生物的生成热,结果显示,与取代基相连的碳原子的电荷变化与取代基的电负性,相邻氮原子的电荷与取代基常数之间均存在很好的线性相关性.-N3和-CN取代的衍生物的生成热较大,成为含能材料的潜力较大.

B3LYP/aug-ee-pvDZ level of theory is applied to study the geometric structures, electronic properties and heats of formation of 7 kinds of tetrazole derivatives obtained with replacement of H atom by -H, -CN, -N3 , -OH, -NH2 , -CH3 , and -NO2 groups. NBO method is applied to discuss the atomic charge and intramolecular interaction. Atomization scheme is used to calculate heats of formation of 7 kinds of compounds. The results show that there is a linear relationship between the charge change of carbon atom and substituent electronegative and between nitrogen atomic charge and substituent constant. Derivatives replacement by -N3 and -CN groups have higher heats of formation, which implies that they should be applicable to the potentially high energy materials.