CL-20/FOX-7共晶的理论研究
Theoretical Research on CL-20/FOX-7 cocrystal
作者：罗念(中北大学化工与环境学院; 应用物理化学国家级重点实验室)；张树海(中北大学化工与环境学院)；苟瑞君(中北大学化工与环境学院)；高宏飞(中北大学化工与环境学院)；杨文升(中北大学化工与环境学院)；杨勇(中北大学化工与环境学院)
Author：LUO Nian(School of Chemical and Environmental Engineering, North University of China; National Key Laboratory of Applied Physics and Chemistry)；ZHANG Shu-Hai(School of Chemical and Environmental Engineering, North University of China)；GOU Rui-Jun(School of Chemical and Environmental Engineering, North University of China)；GAO Hong-Fei(School of Chemical and Environmental Engineering, North University of China)；YANG Wen-Sheng(School of Chemical and Environmental Engineering, North University of China)；YANG Yong(School of Chemical and Environmental Engineering, North University of China)
收稿日期：2015-08-25 年卷（期）页码：2016,53(3):626-632
期刊名称：四川大学学报: 自然科学版
Journal Name：Journal of Sichuan University (Natural Science Edition)
关键字：CL-20/FOX-7共晶；分子间作用力；密度泛函理论；静电势；总配位能
Key words：CL-20/FOX-7 cocrystal; intermolecular interaction; Density functional theory; electrostatic potential; intermolecular site pairing energy
基金项目：
中文摘要
采用分子动力学（MD）模拟和DFT-B3LYP/6-311++G**理论研究了2,4,6,8-六硝基-2,4,6,8,10,12-六氮杂异伍兹烷(CL-20)与1,1-二氨基-2,2-二硝基乙烯（FOX-7）的共晶结构.其中，共晶的不同摩尔配比用MD模拟实现，CL-20和FOX-7结构借助B3LYP/6-311++G**最优化，并计算了单体的表面静电势.在此基础上，结合总配位能量（ISPE）预测共晶的相互结合位点.结果表明，只有当化学计量比为1:1时才可以生成CL-20/FOX-7的共晶，与MD方法的结论一致.CL-20/FOX-7共晶的结合位点的顺序依次是：F5-C9(19.82kJ/mol)＞F5-C3(15.07kJ/mol)＞F5-C4(14.84kJ/mol)＞F5-C1(14.67kJ/mol).
英文摘要
Low sensitive high energeticmaterials can be prepared by cocrystallization. Theoretical methods including Molecular Dynamics (MD) simulation and DFT-B3LYP/6-311++G** methods were employed to investigate 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20) and 1,1-diamino-2,2-dinitroethylene (FOX-7) co-crystal. Different molar ratios of co-formers were studied by MD simulation method.CL-20 and FOX-7 were optimized at B3LYP/6-311++G** level. Molecular electrostatic potential surfaces of the monomer were also calculated at the same level. Based on this study, we estimated the cocrystallized intermolecular pairing site according to the total intermolecular site pairing energy (ISPE). The results indicate that CL-20/FOX-7 cocrystal can only be prepared in the molar 1:1, which is well in accordance with the result from MD analysis. Intermolecular pairing sites of CL-20/FOX-7 cocrystal are in descending order: F5-C9(19.82kJ/mol)＞F5-C3(15.07kJ/mol)＞F5-C4(14.84kJ/mol)＞F5-C1(14.67kJ/mol).
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