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1. Synthesis, Crystal Structure and Theoretical Calculation of DNAZ•NTO | |||
Li Zhaona,Ma Haixia,Yan Biao,Guan Yulei,Song Jirong | |||
Chemistry 16 January 2009 | |||
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Abstract:DNAZ•NTO was prepared by mixing 3,3-dinitroazetidine(DNAZ) and 3-nitro-1,2, 4-triazol-5-one (NTO) in ethanol solution. Single crystals suitable for X-ray measurement were obtained. DNAZ•NTO crystallizes in the monoclinic system, space group P21/n with unit cell parameters of a = 1.4970 (4) nm, b =0.6325 (2) nm, c =2.2347 (7) nm,β=96.55 (1), V = 2.1022(11) nm3 , Z = 8. Based on the analysis of the molecule structure, the theoretical investigation of the title compound was carried out with B3LYP method on 6-311++G(**) basis set, and the natural atomic charge and bond orbital analyses were also performed. | |||
TO cite this article:Li Zhaona,Ma Haixia,Yan Biao, et al. Synthesis, Crystal Structure and Theoretical Calculation of DNAZ•NTO[OL].[16 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27965 |
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