几类炸药分子间相互作用的理论研究
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摘要
分子间的弱相互作用决定了含能材料中分子的堆积与排列,也与其安全和力学性能密切相关。在设计、合成和研制新型含能材料的过程中,首先必须对包括分子间相互作用研究在内的基础研究予以高度重视,从而能事先预测炸药的晶体结构、能量、力学等重要性质,以便更有效、更经济地寻找理想的含能材料。
本文运用密度泛函理论(DFT)、二级Mφller-Plesset微扰理论(MP2)、对称性匹配微扰理论(SAPT)与渐近修正的密度泛函理论相结合的方法(SAPT(DFT)),研究了(Z)-2-硝基乙烯胺、FOX-7、α-NTO、N-甲硝胺、二甲硝胺(DMNA)、四硝基四氮杂双环辛烷(双环-HMX)和二硝基氧化偶氮呋咱(DNOAF)二聚或多聚含能体系分子间作用的本质,求得静电、交换排斥、色散和诱导力等分子间作用力。基于自然键轨道(NBO)及分子中原子(AIM)理论方法,分析了相关体系中分子间氢键作用的本质与强度、分子间电荷的转移,探讨了分子间作用对红外振动光谱的影响。在振动分析与统计热力学方法的基础上,给出了在标准状态(298.15K,latm)下,这些含能化合物单体及二聚体的热力学性质。
基于对上述含能体系分子间作用本质的理解和认识,从理论上获取了与实验结果相一致的α-环三甲撑三硝胺(α-RDX)、双环-HMX的晶胞结构。预测了DNOAF分子的晶体堆积方式,并在此基础上计算了其晶体的主要性能和爆轰性能。
The intermolecular interaction is crucial to molecular packing and arrangement in energetic materials and is closely related to the safety and mechanical properties of energetic materials. In the process of designing, synthesizing and developing new energetic materials, firstly, researchers should attach importance to the basic investigations including intermolecular interaction. Accordingly, the important properties of explosives including crystal structure, energetic property, mechanical property and sensitivity can be predicted to seeking for ideal high energetic material in an economical and efficient way.
This paper studied the nature of intermolecular interaction by employing density functional theory (DFT), the second order Moller-Plesset perturbation theory (MP2), Symmetry-Adapted Perturbation Theory combining asymptotically corrected DFT method (SAPT(DFT)). The nature of (Z)-2-nitroethenamine, 1 ,1-Diamino-2,2-Dinitroethylene (FOX-7), 3-nitro-1,2,4-triazole-5-one(α-NTO), N-methylnitroamine, dimethylnitroamine, 2,4,6,8-tetra-nitro-2,4,6,8-tetraazabicycl o-[3.3.0]octane (bicyclo-HMX) and dinitroazoxyfurazan (DNOAF) dimers and clusters were investigated. And the information of intermolecular forces, such as electrostatic, exchange-repulsion, dispersion and induction were gained. Based on the natural bond orbital (NBO) and atoms in molecules (AM) methods, the nature and strength of intermolecular hydrogen bonds interaction and the charge transfer in the correlative systems were analyzed. The thermodynamics properties under standard condition of these energetic monomers and dimers are provided base for the vibration analysis and statistic thermodynamic method.
On the basis of the understanding to the nature of intermolecular interaction, the crystal structures of hexahydro-1, 3,5-trinitro-2, 4, 6-triazine (α-RDX) and bicyclo-HMX were obtained, which are consistent with the experimental results. The DNOAF crystal structure was predicted and the primary performances and detonation performances were calculated.
本文运用密度泛函理论(DFT)、二级Mφller-Plesset微扰理论(MP2)、对称性匹配微扰理论(SAPT)与渐近修正的密度泛函理论相结合的方法(SAPT(DFT)),研究了(Z)-2-硝基乙烯胺、FOX-7、α-NTO、N-甲硝胺、二甲硝胺(DMNA)、四硝基四氮杂双环辛烷(双环-HMX)和二硝基氧化偶氮呋咱(DNOAF)二聚或多聚含能体系分子间作用的本质,求得静电、交换排斥、色散和诱导力等分子间作用力。基于自然键轨道(NBO)及分子中原子(AIM)理论方法,分析了相关体系中分子间氢键作用的本质与强度、分子间电荷的转移,探讨了分子间作用对红外振动光谱的影响。在振动分析与统计热力学方法的基础上,给出了在标准状态(298.15K,latm)下,这些含能化合物单体及二聚体的热力学性质。
基于对上述含能体系分子间作用本质的理解和认识,从理论上获取了与实验结果相一致的α-环三甲撑三硝胺(α-RDX)、双环-HMX的晶胞结构。预测了DNOAF分子的晶体堆积方式,并在此基础上计算了其晶体的主要性能和爆轰性能。
The intermolecular interaction is crucial to molecular packing and arrangement in energetic materials and is closely related to the safety and mechanical properties of energetic materials. In the process of designing, synthesizing and developing new energetic materials, firstly, researchers should attach importance to the basic investigations including intermolecular interaction. Accordingly, the important properties of explosives including crystal structure, energetic property, mechanical property and sensitivity can be predicted to seeking for ideal high energetic material in an economical and efficient way.
This paper studied the nature of intermolecular interaction by employing density functional theory (DFT), the second order Moller-Plesset perturbation theory (MP2), Symmetry-Adapted Perturbation Theory combining asymptotically corrected DFT method (SAPT(DFT)). The nature of (Z)-2-nitroethenamine, 1 ,1-Diamino-2,2-Dinitroethylene (FOX-7), 3-nitro-1,2,4-triazole-5-one(α-NTO), N-methylnitroamine, dimethylnitroamine, 2,4,6,8-tetra-nitro-2,4,6,8-tetraazabicycl o-[3.3.0]octane (bicyclo-HMX) and dinitroazoxyfurazan (DNOAF) dimers and clusters were investigated. And the information of intermolecular forces, such as electrostatic, exchange-repulsion, dispersion and induction were gained. Based on the natural bond orbital (NBO) and atoms in molecules (AM) methods, the nature and strength of intermolecular hydrogen bonds interaction and the charge transfer in the correlative systems were analyzed. The thermodynamics properties under standard condition of these energetic monomers and dimers are provided base for the vibration analysis and statistic thermodynamic method.
On the basis of the understanding to the nature of intermolecular interaction, the crystal structures of hexahydro-1, 3,5-trinitro-2, 4, 6-triazine (α-RDX) and bicyclo-HMX were obtained, which are consistent with the experimental results. The DNOAF crystal structure was predicted and the primary performances and detonation performances were calculated.
引文
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6肖鹤鸣,居学海.高能体系中的分子间相互作用[M].北京:科学出版社,2003.
7Jeziorski B,Szalewicz K.Intermolecular interactions by perturbation theory.in Paulvon Rague Schleyer(Eds.),Encyclopedia of Computational Chemistry[M].New York:John Wiley ＆ Sons,1998.
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11Moszynski R,Jeziorski B,Rybak S,et al.Many-Body Theory,of Exchange Effects in Intermolecular Interactions.Density Matrix Approach and Applications to He-F-,He-HF,H2-HF and Ar-H2 Dimers[J].J.Chem.Phys.1994:100;5080-5092.
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14Moszynski R,Rybak S,Cybulski S M,et al.Correlation correction to the Hartree-Fock electrostatic energy including orbital relaxation[J].Chem.Phys.Lett.,1990:166;609-614.
15Moszynski R,Jeziorski B,Ratkiewicz A,et al.Many-body perturbation theory of electrostatic interactions between molecules:Comparison with full configuration interaction for four-electron dimmers[J].J.Chem.Phys.,.1993:99;8856-8869.
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17宋华杰,肖鹤鸣,董海山.硝酰胺二聚体静电能和交换能的理论计算[J].化学学报,2005∶63;169-174.
18Williams H L,Chabalowski C F.Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions[J].J.Phys.Chem.A.,2001∶105;646-659.
19Misquitta A.J.and Szalewicz K.,Intermolceular forces from asymptotically corrected density functional description of monomers[J].Chem.Phys.Lett.,2002∶357;301-306.
20Hebelmann A.and Jansen G.First-order intermolecular interaction energies from Kohn-Sham orbitals[J].Chem.Phys.Lett.,2002∶357;464-470.
21Chemical Revviews.1988∶88(6);815-988.
22Chemical Revviews.1994∶94(7);1723-2160.
23Chemical Revviews.2000∶100(11);3861-4264.
24Kaplan I G Theory of molecular interactions[M].Amsterdam∶Elsevier,1980.
25P Piecuch.Molecules in physics,chemistry and biology[J].Kluwer Academic Publishers,Dordrecht,1988∶2:417.
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