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題 名 | Molecular Structure and a Density Functional Theoretical Study on 2-Nitroimino-5-nitro-hexahydro-1,3,5-triazine(NNHT) |
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作 者 | 張教強; 馬海霞; 徐抗震; 陳永師; 胡榮祖; | 書刊名 | Journal of the Chinese Chemical Society |
卷 期 | 57:1 2010.02[民99.02] |
頁 次 | 頁75-81 |
分類號 | 341 |
關鍵詞 | Crystal structure; Density functional theory; Heat of formation; Detonation pressure; Detonation velocity; |
語 文 | 英文(English) |
英文摘要 | 2-Nitroimino-5-nitro-hexahydro-1,3,5-triazine (NNHT), was synthesized and its structure was determined by single-crystal X-ray diffraction. The crystal is monoclinic, space group P21/c with crystal parameters of a=9.4031(13) Å, b=8.5891(12) Å, c=9.0200(13) Å, β=91.213(2), V=728.33(18) Å3, Z =4, F(000)=392, D(subscript c)=1.734 g/cm^3. The experimental geometry of NNHT was input to Gaussian-03W program and optimized using DFT-B3LYP/6-311++G** method. The IR frequencies and NMR chemical shift were carried out and compared well with those of the experimental. The atomic net charges and the population analysis are discussed. The heat of formation (HOF) for NNHT was evaluated by designing an isodesmic reaction. The detonation velocity (D) and detonation pressure (P) were estimated by using the well known Kamlet-Jacobs equation, based on the theoretical HOF. |
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