【摘要】 在B3LYP/aug-cc-pvDZ理论水平上研究了—CN、—NO2、—NH2、—N3、—N2H、—NHNH2、—N4H和—N4H3等含氮取代基取代均三嗪环上的氢原子生成的衍生物,预测了它们的分子构型、分解能及含能性质.对衍生物分解能的研究结果表明,—CN和—NH2取代的衍生物的分解能比未取代时更高,而其余基团的取代使分解能降低;取代基化合物的生成热越大,取代均三嗪中的氢原子后生成衍生物的生成热也越大.—CN、—N3和—N4H取代的均三嗪衍生物的单位原子生成热为71.9、78.7和82.6kJ,比文献报道的三叠氮基-均三嗪的(70.2kJ)更高.—N4H、—N3、—N4H3、—N2H和—CN取代的均三嗪衍生物,生成热为863.1-1735.2kJ·mol-1,但—N4H和—N4H3取代的衍生物分解能较小,稳定性较差.更多还原

【Abstract】 B3LYP/aug-cc-pvDZ level of theory was applied to study the geometries, bond dissociation energies,and energetic material properties of s-triazine derivatives in which hydrogen atoms of s-triazine have been substituted by —CN, —NO2, —NH2, —N3, —N2H, —NHNH2, —N4H, and —N4H3 groups. Compared with the parent molecules unsubstituted, derivatives substituted by —CN and —NH2 groups result in higher bond dissociation energies, whereas the others lead to lower ones. The studies indicated that the higher formation heats of compounds substituent groups possess, the higher ones of derivatives. The normalized formation heats of these derivatives substituted by —CN, —N3, and —N4H are 71.9, 78.7, and 82.6 kJ, which are higher than that of triazido-s-triazine (70.2 kJ) reported. For derivatives substituted by —N4H, —N3, —N4H3, —N2H, and —CN groups, formation heats calculated lie in the range of 863.1-1735.2 kJ·mol-1, but derivatives substituted by —N4H and —N4H3 show low dissociation energies and relatively low stability.更多还原