摘要
为了给含能共晶的设计和制备提供参考,按照共晶前驱体的类别,分别综述了形成含能共晶的分子间作用力,感度和爆轰性能等性质。总结了含能共晶前驱体的结构特点、性质规律以及指导含能共晶设计的理论方法。得出结论:氢键是含能共晶形成的主要驱动力,共晶前驱体分子中应当同时具有作为氢键的给体和受体官能团。π-π作用以及极性-π作用也是非常重要的分子间作用力,前驱体同时具有氢键给体/受体以及芳香环,则形成共晶的几率更高。对含能共晶的性质分析结果表明,共晶的密度、感度和爆轰性能大多都介于2个前驱体的相应性质之间。pKa值法和静电势能法是快速筛选共晶的两种方法,能够指导含能共晶的设计。
The intermolecular interactions,mechanical sensitivity and detonation performances of energetic co-crystals were discussed in detail.The structural characteristics of energetic cocrystals co-formers and theoretical method guiding the preparation of energetic cocrystal were summarized.Conclusion shows:hydrogen bonding interactions are the main driving forces for the formation of energetic cocrystals.Therefore,the energetic co-former molecules should have both hydrogen bond donor and acceptor groups.π-πinteraction and polarity-πinteraction are other two important driving forces.Energetic compounds with hydrogen bond donor and acceptor groups,and aromatic ring tend to form co-crystals.The density,mechanical sensitivity and detonation performances of energetic cocrystals are often between that of the two co-formers.Comparing pKa value and electrostatic potential energy analyses are two convenient way of design co-crystals.
作者
程彦飞
耶金
杨娜
王煜
马海霞
郭兆琦
CHENG Yanfei;YE Jin;YANG Na;WANG Yu;MA Haixia;GUO Zhaoqi(School of Chemical Engineering, Northwest University, Xi ’an 710069, China)
出处
《兵器装备工程学报》
CAS
CSCD
北大核心
2021年第5期7-13,共7页
Journal of Ordnance Equipment Engineering
基金
国家自然科学基金项目(21504067,21673179)
陕西省自然科学基金项目(2020JZ-43)。
关键词
含能共晶
分子间作用
性质规律
共晶设计
含能材料
energetic co-crystals
intermolecular interaction
property regularity
co-crystal design
energetic material
