Molecular structure, the quantum chemical investigation and the thermal behavior of the dimethylamine salt of 3-nitro-1,2,4-triazol-5-one, (CH3)(2)NH2+C2N4O3H-
文献类型：期刊论文
| 作者 | Ma, HX; Song, JR; Hu, RZ; Zhai, GH; Xu, KZ; Wen, ZY |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2004-06-14 |
| 卷号 | 678页码:217-222 |
| 关键词 | 3-nitro-1,2,4-triazol-5-one dimethylamine crystal structure the quantum chemical investigation thermal behavior |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2004.03.018 |
| 英文摘要 | (CH3)(2)NH2+C2N4O3H- was prepared by mixing the NTO ethanol solution and the dimethylamine aqueous solution. Single crystals suitable for X-ray measurement were obtained by recrystallization with the mixed solvent of methanol and dimethyl formamide (v/v = 5: 1) at room temperature. The crystal is monoclinic, space group P2(1)/c with crystal parameters of a = 0.7116(1) nm, b = 0.8735(2) nm, c = 1.3160(3) nm, beta = 101.12(2)degrees, V = 0.8026(3) nm(3), d(calc) = 1.450 g/cm(3), Z = 4, F(000) = 368. The theoretical study on the title compound as a structure unit was carried out at HF/6-31 + G(d), MP2/6-31 + G(d) and B3LYP/6-31 + G(d) levels. The population analysis and the stability have been discussed. The melting enthalpy (DeltaH(m)) and melting entropy (DeltaS(m)) of the title compound are 14.94 +/- 0.51 kJ mol(-1) and 32.37 J K-1 mol(-1), respectively, and the apparent activation energy and the pre-exponential constants of the exothermic decomposition reaction are 109.84 kJ mol(-1) and 10(9.41) s(-1), respectively. (C) 2004 Published by Elsevier B.V. |
| WOS关键词 | CRYSTAL-STRUCTURE ; DECOMPOSITION MECHANISM ; THERMODYNAMICAL PROPERTIES |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000221921400030 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/46611]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Song, JR |
| 作者单位 | 1.NW Univ Xian, Shaanxi Key Lab Physicoinorgan Chem, Coll Chem Engn, Xian 710069, Shaanxi, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma, HX,Song, JR,Hu, RZ,et al. Molecular structure, the quantum chemical investigation and the thermal behavior of the dimethylamine salt of 3-nitro-1,2,4-triazol-5-one, (CH3)(2)NH2+C2N4O3H-[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,678:217-222. |
| APA | Ma, HX,Song, JR,Hu, RZ,Zhai, GH,Xu, KZ,&Wen, ZY.(2004).Molecular structure, the quantum chemical investigation and the thermal behavior of the dimethylamine salt of 3-nitro-1,2,4-triazol-5-one, (CH3)(2)NH2+C2N4O3H-.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,678,217-222. |
| MLA | Ma, HX,et al."Molecular structure, the quantum chemical investigation and the thermal behavior of the dimethylamine salt of 3-nitro-1,2,4-triazol-5-one, (CH3)(2)NH2+C2N4O3H-".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 678(2004):217-222. |
入库方式： OAI收割
来源：近代物理研究所
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