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 

机构地区：[1]State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing,100081,China [2]Science and Technology on Aerospace Chemical Power Laboratory,Hubei Institute of Aerospace Chemotechnology,Xiangyang,441003,Hubei,China

出　　处：《Defence Technology（防务技术）》2022年第6期907-917,共11页Defence Technology

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)。

摘　　要：Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance.However,how to obtain supramolecular synthons accurately and rapidly for predicting the structure and property of cocrystal remains a challenging problem.In 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 mechanics.Crystal 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 analysis.The C-H…O hydrogen bonds are demonstrated as the predominant driving forces in the cocrystal formation.The 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 material.Cocrystal structure predicted was compared with the experimental one to verify the accuracy of systematic search approach.There is a less than 8.8%error between experiment and predict results,indicating the systematic search approach has extremely high reliability and accuracy.The systematic search approach can be a new strategy to search supramolecular synthons and identify structures effectively and does have the potential to promote the develo

关 键 词：CL-20 2 4-DNI COCRYSTAL Intermolecular interaction Systematic search 

分 类 号：TQ560.1[化学工程—炸药化工]