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| Crystal structure and quantum chemical investigation of [Cd(NTO)_4Cd(H_2O)_6]·4H_2O | |
| 引用本文： | 宋纪蓉,马海霞,黄洁,胡荣祖,肖鹤鸣,陈兆旭,郁开北.Crystal structure and quantum chemical investigation of [Cd(NTO)_4Cd(H_2O)_6]·4H_2O[J].中国科学B辑(英文版),2003,46(3). |
| 作者姓名： | 宋纪蓉 马海霞 黄洁 胡荣祖 肖鹤鸣 陈兆旭 郁开北 |
| 作者单位： | College of Chemical Engineering/Shaanxi Key Laboratory of Physico-Inorganic Chemistry，College of Chemical Engineering/Shaanxi Key Laboratory of Physico-Inorganic Chemistry，College of Chemical Engineering/Shaanxi Key Laboratory of Physico-Inorganic Chemistry，College of Chemical Engineering/Shaanxi Key Laboratory of Physico-Inorganic Chemistry，Department of Chemistry，Nanjing University of Science and Technology，Department of Chemistry，Nanjing University of Science and Technology，Chengdu Branch，the Chinese Academy of Sciences Xian 710069，China，Xian 710069，China，Xian 710069，China，Xian 710069，China，Nanjing 210094，China，Nanjing 210094，China，Chengdu 610041，China |
| 基金项目： | 国家自然科学基金，the Backbone Teacher of Chinese University Sustentation Fund of the Ministry of Education |
| 摘 要： | The common explosives, RDX (1,3,5-trinitro-1,3,5-triazacyclohexane), HMX (1,3,5,7- tetranitro-1,3,5,7-tetraazacyclooctane) and TNT (trinitrotoluene), were considered adequately for all weapons applications. Due to many catastrophic explosions resulting from unintentional initia-tion of impact, friction or shock, these explosives have become less attractive. TATB (1,3,5-tria- mino-2,4,6-trinitrobenzene) is noted for its insensitivity, however, it does not have the energetic performance of e… |
Crystal structure and quantum chemical investigation of [Cd(NTO)4Cd(H2O)6]·4H2O |
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| SONG Jirong ,MA Haixia ,HUANG Jie ,HU Rongzu,XIAO Heming,CHEN Zhaoxu & YU Kaibei . College of Chemical Engineering/Shaanxi Key Laboratory of Physico-Inorganic Chemistry,Xian ,China.Crystal structure and quantum chemical investigation of [Cd(NTO)4Cd(H2O)6]·4H2O[J].Science in China(Chemistry),2003,46(3). | |
| Authors: | SONG Jirong MA Haixia HUANG Jie HU Rongzu XIAO Heming CHEN Zhaoxu & YU Kaibei College of Chemical Engineering/Shaanxi Key Laboratory of Physico-Inorganic Chemistry Xian China |
| Institution: | 1. College of Chemical Engineering/Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Xi'an 710069, China 2. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China 3. Chengdu Branch, the Chinese Academy of Sciences, Chengdu 610041, China |
| Abstract: | Cd(NTO)4Cd(H2O)6]@4H2O was synthesized by mixing the aqueous solution of 3-nitro-1, 2,4-triazol-5-one (NTO) and cadmium carbonate. The single crystal structure was determined by a four-circle X-ray diffractometer. The crystal is monoclinic, space group C2/c with crystal parameters of a = 2.1229(3) nm, b = 0.6261(8) nm, c = 2.1165(3) nm, β= 90.602 (3)°, V = 2.977(6) nm3, Z = 4, Dc = 2.055 g@cm-3, μ = 15.45 cm-1 and F(000) = 1824. 2523 observable independent reflections with F0＞4σ(F0) were used for the determination and refinement of the crystal structure. Lor- entz-polarization and absorption correction were applied. The final R is 0.0282 and wR = 0.0792. The analytical results show that the Cd2+ has two kinds of coordinate bonds in one crystal. One Cd2+ coordinates with 4 NTO anions and another coordinates with 6 water molecules to form a binucleate complex with a structure of tetrahedron and tetragonal bipyramid, respectively. By using SCF-PM3-MO method, the electron structure of cadmium complex of NTO has been calculated. The analysis of the calculated results shows that when Cd(NTO)4Cd(H2O)6]@4H2O is heated, the crystallization waters will be dissociated first and the ligand waters second and NO2 group has pri- ority of leaving when NTO- is decomposed. Analysis of the energy level and composition of local- ized molecular orbitals indicates that both the two Cd2+ bond to the coordinating atom with 5s AO. |
| Keywords: | nitro-1 2 4-triazol-5-one (NTO) cadmium complex preparation crystal structure PM3 calculation |
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