3种典型叠氮胺类化合物的生成焓计算

Calculation for enthalpies of formation of three typical amine azide compounds

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。

Using the density functional method B3LYP of the Gaussian09 combined with 6-31G（d） group, the mo- lecular structure optimization, vibration analysis and single point energy calculation of 2-azido-N,N-dimethylethana- mine （DMAZ）, N,N-bis（azidoethyl）-methylamine （BAZ） and triazidoethylamine （TAEA） were carried out, and the stan- dard molar enthalpies of formation of three amine azide compounds were calculated based on the atomization reaction method. The calculated results are -333.99, -603.68, -914.19 kJ/mol respectively. Comparing with the experimental values, the errors are ＋15.03, ＋17.79, ＋26.79 kJ/mol respectively. The calculated results confirm that DMAZ, BAZ, TAEA all possess higher enthalpies of formation and prove that the B3LYP/6-31G（d） is a relatively feasible calculation method for enthalpy of formation and can be used to calculate enthalpies of formation of the other amine azide compounds.