CAJ | 학술논문

用密度泛函理论的B3LYP方法,在6-31G*的基础上,全优化计算了双呋咱并[3,4-b：3′,4′]氧化呋咱并[3″,4″-d]氮杂环庚三烯及其衍生物的几何构型,通过PM6方法计算出物质的生成热,并研究了热力学参数和温度的关系曲线。用Monto-Carlo方法,基于0．001e． born-3等电子密度面包围的空间求得分子平均摩尔体积和理论密度,用Kamlet-Jacobs方程基于理论密度和生成热计算各物质的爆热,爆速和爆压。结果表明：不同的取代基对R-17N键的键长影响较大；且取代基含有苯硝基时,生成热明显增大；取代基含有氨基时,爆轰性能较好。当取代基是氨基时,其化合物的爆轰性能在所有研究的化合物中最好。
용밀도범함이론적B3LYP방법,재6-31G*적기출상,전우화계산료쌍부찰병[3,4-b：3′,4′]양화부찰병[3″,4″-d]담잡배경삼희급기연생물적궤하구형,통과PM6방법계산출물질적생성열,병연구료열역학삼수화온도적관계곡선。용Monto-Carlo방법,기우0．001e． born-3등전자밀도면포위적공간구득분자평균마이체적화이론밀도,용Kamlet-Jacobs방정기우이론밀도화생성열계산각물질적폭열,폭속화폭압。결과표명：불동적취대기대R-17N건적건장영향교대；차취대기함유분초기시,생성열명현증대；취대기함유안기시,폭굉성능교호。당취대기시안기시,기화합물적폭굉성능재소유연구적화합물중최호。
Density functional theory(DFT)method was used to study the optimized structures of 7H-tris[1,2,5]oxadiazolo[3,4-b:3′,4′-d:3′′,4′′-f]azepine and its derivatives on the B3LYP/6-31G*level. The heats of formation(HOF)of the molecules were cal-culated by the PM6 method and the relationships of the thermodynamic properties and temperature were studied. The theoretical density was estimated by Monto-Carlo method. The heats of explosion,detonation velocities and detonation pressures were calculated by Kamlet-Jacobs equation. It was found that the bond length of R-17N was different because of the different substituent groups. The heats of formation of the molecules were larger than others which the substituent groups contained nitro benzene. The detonation properties of the molecules which the substituent groups contained amino group were better. The closer to the amino group and furazan ring,the better the detonation properties. The molecule which the substituent group was the amino group had the best deto-nation properties of all titled compounds.