基于咪唑并[4,5-d]哒嗪设计潜在高能量密度化合物  

Design of potentially high energy density compounds based on 1H-imidazo [4,5-d] pyridazine

作　　者：康润宇 贺增弟[1] 赵林秀[1] 刘波 张伟 荆苏明 KANG Runyu;HE Zengdi;ZHAO Linxiu;LIU Bo;ZHANG Wei;JING Suming(North University of China,Taiyuan 030051,China;Shanxi North Huaguan Aluminum Chemical Co.,Ltd.,Yuncheng 044500,China;Shanxi Jiangyang Chemical Co.,Ltd.,Taiyuan 030051,China)

机构地区：[1]中北大学,太原030051 [2]山西北化关铝化工有限公司,山西运城044500 [3]山西江阳化工厂,太原030051

出　　处：《兵器装备工程学报》2023年第2期195-202,224,共9页Journal of Ordnance Equipment Engineering

摘　　要：为了开发新型高能量密度材料,以咪唑并[4,5-d]哒嗪为环骨架结构设计出10种咪唑并[4,5-d]哒嗪衍生物,采用密度泛函理论(DFT)在B3PW91/6-31G(d, p)水平下,对咪唑并[4,5-d]哒嗪衍生物的分子结构稳定性和爆轰性能进行了系统的理论研究。结果表明:分子结构稳定性由密度修饰基团和能量修饰基团共同作用;-OH和-CF(NO2)2对目标化合物的密度提升效果最显著;-NH_(2)对目标化合物的生成焓提升效果最为显著;-C(NO_(2))_(3)能够最大限度的提高目标化合物的爆轰性能,但同时会显著降低最弱键键离解能。咪唑并[4,5-d]哒嗪衍生物的理论密度为1.8~2.1 g·cm^(-3),固相生成焓为-310~410 kJ·mol^(-1),爆速为8.0~9.5 km·s^(-1),爆压为29.5~42.5 GPa,最弱键离解能为100~270 kJ·mol^(-1)。综合考虑爆轰性能和分子结构稳定性,推荐B3和C3为潜在高能量密度化合物候选物。In order to better develop a new high energy density material, this paper designs 10 1H-imidazo[4,5-d]pyridazine derivatives based on the ring skeleton structure of 1H-imidazo[4,5-d]pyridazine. Density functional theory(DFT) methods are employed to systematically research molecular structure stability and detonation properties of 1H-imidazo[4,5-d]pyridazine derivatives under the basis of B3PW91/6-31G(d, p). The results show that the stability of the molecular structure is mutually influenced by the density modification groups and the energy modification groups;-OH and-CF(NO_(2))_(2)have the most significant improvement effect on the density of the target compounds;-NH_(2)has the most significant improvement effect on the enthalpy of formation of the target compounds;-C(NO_(2))_(3)can maximize the detonation properties but, at the same time, significantly reduce the bond dissociation energies for the target compounds. The theoretical density of 1H-imidazo[4,5-d]pyridazine derivatives is within 1.8~2.1 g·cm^(-3), the solid phase enthalpy of formation is within-310~410 kJ·mol^(-1), the detonation velocity is within 8.0~9.5 km·s^(-1), the detonation pressure is within 29.5~42.5 GPa, and the bond dissociation energies are within 100~270 kJ·mol^(-1). B3 and C3 are recommended as potentially high energy density compound candidates by comprehensively considering detonation properties and molecular structure stability.

关 键 词：高能量密度化合物 密度泛函理论(DFT) 性能预测 

分 类 号：TQ560.1[化学工程—炸药化工]