论文部分内容阅读
采用Gaussian09的密度泛函方法 B3LYP,联合6–31G(d)基组对N,N–二甲基–2–叠氮乙胺(DMAZ)、N,N–双叠氮乙基甲胺(BAZ)、三叠氮乙胺(TAEA)进行了分子结构优化、振动分析以及单点能计算,并基于原子化反应的方法计算了3种叠氮胺类化合物的标准摩尔生成焓。计算结果分别为–333.99、–603.68、–914.19 k J/mol,与实验值相比较,误差分别为+15.03、+17.79、+26.79 k J/mol。计算结果验证了DMAZ、BAZ、TAEA均具有较高的生成焓,同时证明了B3LYP/6–31G(d)是较为可行的生成焓计算方法,可应用于其他叠氮胺类化合物的生成焓计算。
The density functional theory (B3LYP) of Gaussian09 and the combination of 6-31G (d) groups were used to investigate the effects of N, N-dimethyl azidoethylamine (DMAZ) ), Triazido (TAEA) molecular structure optimization, vibration analysis and single point energy calculation, and calculated based on the atomization reaction of three kinds of azido amine standard molar enthalpy of formation. The calculated results are -333.99, -603.68 and -914.19 k J / mol, respectively. Compared with the experimental data, the errors are + 15.03, + 17.79 and + 26.79 kJ / mol, respectively. The results show that DMAZ, BAZ and TAEA have higher enthalpies of formation, and B3LYP / 6-31G (d) is proved to be a viable enthalpy calculation method, which can be applied to calculate the formation enthalpy of other azidoamines .