| CL-20/FOX-7共晶的理论研究 |
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| 引用本文： | 罗念,张树海,苟瑞君,高宏飞,杨文升,杨勇.CL-20/FOX-7共晶的理论研究[J].四川大学学报(自然科学版),2016,53(3):626-632. |
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| 作者姓名： | 罗念 张树海 苟瑞君 高宏飞 杨文升 杨勇 |
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| 作者单位： | 中北大学化工与环境学院 |
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| 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).
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| 关 键 词： | 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 |
| 收稿时间： | 2015/8/25 0:00:00 |
| 修稿时间： | 9/8/2015 12:00:00 AM |
Theoretical Research on CL-20/FOX-7 cocrystal |
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| LUO Nian,ZHANG Shu-Hai,GOU Rui-Jun,GAO Hong-Fei,YANG Wen-Sheng and YANG Yong.Theoretical Research on CL-20/FOX-7 cocrystal[J].Journal of Sichuan University (Natural Science Edition),2016,53(3):626-632. |
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| Authors: | LUO Nian ZHANG Shu-Hai GOU Rui-Jun GAO Hong-Fei YANG Wen-Sheng and YANG Yong |
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| Institution: | School of Chemical and Environmental Engineering, North University of China; National Key Laboratory of Applied Physics and Chemistry,School of Chemical and Environmental Engineering, North University of China,School of Chemical and Environmental Engineering, North University of China,School of Chemical and Environmental Engineering, North University of China,School of Chemical and Environmental Engineering, North University of China and School of Chemical and Environmental Engineering, North University of China |
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| Abstract: | |
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| Keywords: | CL-20/FOX-7 cocrystal intermolecular interaction Density functional theory electrostatic potential intermolecular site pairing energy |
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