Theoretical predict structure and property of the novel CL-20/2,4-DNI cocrystal by systematic search approach

作     者：Hao-jie Li Jian-chao Liu Li Yang Zhen-zhan Yan Yue-wen Lu Ji-min Han Xiao-ting Ren Wei Li Hao-jie Li;Jian-chao Liu;Li Yang;Zhen-zhan Yan;Yue-wen Lu;Ji-min Han;Xiao-ting Ren;Wei Li

作者机构：State Key Laboratory of Explosion Science and TechnologyBeijing Institute of TechnologyBeijing100081China Science and Technology on Aerospace Chemical Power LaboratoryHubei Institute of Aerospace ChemotechnologyXiangyang441003HubeiChina 

出 版 物：《Defence Technology（防务技术）》 (Defence Technology)

年 卷 期：2022年第18卷第6期

页      面：907-917页

核心收录：

学科分类：082604[工学-军事化学与烟火技术] 0806[工学-冶金工程] 0817[工学-化学工程与技术] 08[工学] 0826[工学-兵器科学与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0802[工学-机械工程] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：the support of the National Natural Science Foundation of China(No.22005090) Beijing Institute of Technology Research Fund Program for Young Scholars the National Natural Science Foundation of China(No.11672040 and No.21801016) Open Research Fund Program of Science and Technology on Aerospace Chemical Power Laboratory(STACPL120201B02) the State Key Laboratory of Explosion Science and Technology(No.YB2016-17) 

主　　题：CL-20 2,4-DNI Cocrystal Intermolecular interaction Systematic search 

摘      要：Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying ***,how to obtain supramolecular synthons accurately and rapidly for predicting the structure and property of cocrystal remains a challenging *** this research,an efficient systematic search approach to predict CL-20/2,4-DNI cocrystal has been proposed that 2,4-DNI revolves around CL-20 with a stoichiometric ratio of 1:1 in accordance with the specified rules(hydrogen bond length:2.2-3.0 Å;search radius:6.5 Å;the number of hydrogen bond:1-3).Eight possible supramolecular synthons were obtained by combining quantum chemistry with molecular *** structure prediction indicated that there are four structures in cocrystal,namely P21/c,P212121,Pbca and Pna21,and CL-20/2,4-DNI cocrystal is likely to be P21/c and the corresponding cell parameters are Z=4,a=8.28 Å,b=12.17 Å,c=20.42 Å,α=90°,β=96.94°,γ=90°,and ρ=1.9353 g/cm^(3).To further study the intermolecular interaction of CL-20/2,4-DNI cocrystal,a series of theoretical analyses were employed including intermolecular interaction energy,electrostatic potential(ESP),Density of State(DOS),Hirshfeld surface *** C-H…O hydrogen bonds are demonstrated as the predominant driving forces in the cocrystal *** mechanical properties and detonation properties of CL-20/2,4-DNI cocrystal implies that the cocrystal shows better ductility and excellent detonation performances(9257 m/s,39.27 GPa)and can serve as a promising energetic *** structure predicted was compared with the experimental one to verify the accuracy of systematic search *** is a less than 8.8%error between experiment and predict results,indicating the systematic search approach has extremely high reliability and *** systematic search approach can be a new strategy to search supramolecular synthons and identify structures effectively and does have t