| G(FOX-7)的合成、晶体结构及量子化学研究 |
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| 引用本文： | 徐抗震,常春然,宋纪蓉,赵凤起,马海霞,吕兴强 胡荣祖.G(FOX-7)的合成、晶体结构及量子化学研究[J].中国化学,2008,26(3):495-499. |
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| 作者姓名： | 徐抗震 常春然 宋纪蓉 赵凤起 马海霞 吕兴强 胡荣祖 |
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| 作者单位： | 西北大学化工学院，陕西省物理无机化学重点实验室，陕西西安 710069 故宫博物院文保科技部，北京 100009 西安近代化学研究所，陕西 西安 710065 |
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| 摘 要： | 用1,1-二氨基-2,2-二硝基乙烯（FOX-7）和盐酸胍在KOH水溶液中合成了HN=C(NH2)2]+(FOX-7)---G(FOX-7)，并培养出淡黄色单晶。化合物属正交晶系，空间群为P-bca，晶体结构参数为: a=1.0428(3)nm， b=0.73099(18)nm，c=2.2253(5)nm，V=1.6963(7) nm3，Dc=1.542 g/cm3,μ＝0.333 mm-1，F(000)=864, Z=8。在分析分子晶体结构的基础上，采用B3LYP、HF和MP2三种方法在6-31+G(d)基组水平上对标题化合物进行几何全优化，并对其成键情况、原子电荷分布、分子轨道能量进行了分析。
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| 关 键 词： | 1 1-二氨基-2 2-二硝基乙烯（FOX-7） 胍盐 晶体结构 量子化学研究 |
| 收稿时间： | 2007-9-27 |
| 修稿时间： | 2007-11-2 |
Preparation,Crystal Structure and Theoretical Calculation of G(FOX‐7) |
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| Kang‐Zhen XU,Chun‐Ran CHANG,Ji‐Rong SONG,Feng‐Qi ZHAO,Hai‐Xia MA,Xing‐Qiang Lü,Rong‐Zu HU.Preparation,Crystal Structure and Theoretical Calculation of G(FOX‐7)[J].Chinese Journal of Chemistry,2008,26(3):495-499. |
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| Authors: | Kang‐Zhen XU Chun‐Ran CHANG Ji‐Rong SONG Feng‐Qi ZHAO Hai‐Xia MA Xing‐Qiang LÜ Rong‐Zu HU |
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| Institution: | 1. Department of Chemical Engineering, Shaanxi Key Laboratory of Physico‐inorganic Chemistry, Northwest University, Xi′an, Shaanxi 710069, China;2. Conservation Technology Department, the Palace Museum, Beijing 100009, China;3. Xi′an Modern Chemistry Research Institute, Xi′an, Shaanxi 710065, China |
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| Abstract: | The new compound of H2N?C(NH2)2]+(FOX‐7)?––G(FOX‐7) was synthesized. The single crystal structure was determined by an X‐ray diffractometer. The crystal belongs to orthorhombic system with space group P‐bca and a=1.0428(3) nm, b=0.73099(18) nm, c=2.2253(5) nm, V=1.6963(7) nm3, Z=8, μ=0.145 mm?1, F(000) =864, and Dc?1.622 g/cm3. Based on analysis of the molecular structure, the theoretical investigation of G(FOX‐7) was carried out with B3LYP, HF and MP2 methods on 6‐31+G(d) basis set, and the atomic charge and natural bond orbital analysis were also discussed. |
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| Keywords: | 1 1‐diamino‐2 2‐dinitroethylene (FOX‐7) guanidine salt crystal structure quantum chemical investigation |
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