几种唑类炸药分子的结构和爆轰性能的密度泛函理论研究  

Structures and Detonation Performance for Several Explosive Molecule of Thiiazoles by Density Functional Theory

作　　者：朱佳平[1] 刘胜楠[1] 李永祥[1] 王建龙[1] 曹端林[1] 任君[1] 

机构地区：[1]中北大学化工与环境学院,山西太原030051

出　　处：《中北大学学报（自然科学版）》2011年第2期200-206,共7页Journal of North University of China(Natural Science Edition)

摘　　要：运用B3LYP/6-311＋G＊＊密度泛函理论（Density Functional Theory,DFT）方法对CL-14,NNHT,ANPZ-i,DNMT的结构进行了全优化.几何优化结果表明：所有化合物均无虚频,为势能面上的稳定结构.采用Monte-Carlo方法理论估算了4种化合物的密度,并设计等键等电子反应计算了其生成焓;基于统计热力学,求得部分标题化合物100~1 200 K温度范围内的热力学性质;运用Kamlet-Jacobs方程预测了爆速、爆压,其爆速在7.83~8.44 km.s-1之间.研究结果表明：苯并呋咱环、三嗪环、吡嗪环和三唑环具有一定的芳香性,使得分子能稳定存在,所设计的标题化合物能量较高,是有潜力的含能材料候选物.Four compounds,CL-14,NNHT,ANPZ-i and DNMT were investigated with density functional theory.Their optimized geometries and electronic structures were calculated at the B3LYP/6-311＋G＊＊ level.Optimized geometries of these compounds showed that there were no imaginary frequencies,so they were stable on the potential energy surface.The heat capacities and enthalpies of some representative compounds at different temperatures form 100 K to 1 200 K were obtained by statistic thermodynamics.In order to calculate standard enthalpies of formation,isodesmic reactions were designed.The average molar volume and theoretical density were estimated by using the Monte-Carlo method.Furthermore,the detonation velocity and pressure of the derivatives were estimated by the Kamlet-Jacbos equation.The results showed that the ring of benzofuroxan,triazine,pyrazine and triazole are of aromaticity and the detonation velocities of these compounds were between 7.83~8.44 km·s-1.Detonation performance suggests that these title compounds are good candidates for energetic materials.

关 键 词：含能材料 密度泛函理论 热力学性质 爆轰性能 

分 类 号：O641.121[理学—物理化学] O641[理学—化学]