CAJ | 학술논문

采用密度泛函理论（DFT）B3LYP 方法，在6-31G（d，p）基组水平下对1H-1，2，4-三唑衍生物进行几何构型全优化，设计了合适的等键反应计算1H-1，2，4-三唑衍生物的生成焓。基于0．001e·bohr-3等电子密度面所包围的体积空间求得分子平均摩尔体积（V ）和理论密度（ρ），运用 Kamlet-Jacobs 方程估算1H-1，2，4-三唑衍生物的爆速（D）和爆压（p），结果表明，1H-1，2，4-三唑发生 N-取代或引入-N3基团都能显著提高衍生物的生成焓，-NF2或-ONO2基团能够增强衍生物的爆轰性能。通过计算弱键的化学解离能（BDE），得出部分1H-1，2，4三唑衍生物具有较好的热稳定性。
채용밀도범함이론（DFT）B3LYP 방법，재6-31G（d，p）기조수평하대1H-1，2，4-삼서연생물진행궤하구형전우화，설계료합괄적등건반응계산1H-1，2，4-삼서연생물적생성함。기우0．001e·bohr-3등전자밀도면소포위적체적공간구득분자평균마이체적（V ）화이론밀도（ρ），운용 Kamlet-Jacobs 방정고산1H-1，2，4-삼서연생물적폭속（D）화폭압（p），결과표명，1H-1，2，4-삼서발생 N-취대혹인입-N3기단도능현저제고연생물적생성함，-NF2혹-ONO2기단능구증강연생물적폭굉성능。통과계산약건적화학해리능（BDE），득출부분1H-1，2，4삼서연생물구유교호적열은정성。
The geometries of 1H-1,2,4-triazole derivatives were obtained by density functional theory at DFT-B3LYP/6-31G(d,p)level.The heats of formation(HOF)were predicted by designed isodesmic reactions.The aver-age molar volume(V )and theoretical density(ρ)were estimated based on 0.001 e·bohr-3 density space.The deto-nation velocity(D)and pressure(p)of 1H-1,2,4-triazole derivatives were estimated by using the Kamlet-Jacbos e-quation.It was found that N-substituent in 1H-1,2,4-triazole can improve the HOF values of the derivatives,and-N3 is an effective structural unit for improving the HOF values of the derivatives.The -NF2 or -ONO2 group is very useful for enhancing the detonation performance of these derivatives.The analysis of the bond dissociation ener-gies for several relatively weak bonds suggest that most of the derivatives have good thermal stability.