CAJ | 학술논문

以甲苯为母体，二氟氨基为取代基，依次取代环上的氢原子，设计了一系列二氟氨基取代甲苯的衍生物， C7 H8－m （NF2）m（m＝1～5）。用两种理论方法DFT－B3LYP和DFT－B3P86与6－311G**基组结合计算分子的稳定性和爆轰性能。综合考虑爆轰性能和热稳定性的因素， B1， B2， B3和B4这四种分子可能是很有潜力的含能材料分子。
이갑분위모체，이불안기위취대기，의차취대배상적경원자，설계료일계렬이불안기취대갑분적연생물， C7 H8－m （NF2）m（m＝1～5）。용량충이론방법DFT－B3LYP화DFT－B3P86여6－311G**기조결합계산분자적은정성화폭굉성능。종합고필폭굉성능화열은정성적인소， B1， B2， B3화B4저사충분자가능시흔유잠력적함능재료분자。
By using two fluorine amino substituentsin turn replaced the hydrogen atom on the ring, a series of two fluorine amino substituted toluene derivatives, C7 H8m ( NF2 ) m was designed.With method of DFT-B3LYP and the 6-311G**basis set in combination, the stability calculation of molecular and detonation performance were stadied.The factors of explosion detonation properties and thermal stability of B1, B2, B3 and B4 these four molecules were considered as promising materials containing molecules.