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Synthesis, Crystal Structure, Theoretical Calculation and Thermal Behavior of DNAZ·NTO
Author(s) -
Li Zhaona,
Ma Haixia,
Yan Biao,
Guan Yulei,
Song Jirong
Publication year - 2009
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200990383
Subject(s) - chemistry , monoclinic crystal system , exothermic reaction , thermal decomposition , molecule , natural bond orbital , lattice energy , crystal structure , crystallography , ion , crystal (programming language) , analytical chemistry (journal) , organic chemistry , computer science , programming language
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, which belong to monoclinic, space group P 2 1 / 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) nm 3 , D c =1.752 g·cm −3 , F (000) =1136 and Z =8. Based on the analysis of the molecule structure, the theoretical investigation of the title compound was carried out at B3LYP/6‐311++G** levels, and the natural atomic charge and natural bond orbital analysis were performed. The interaction between the cation and anion was also discussed. The thermal behavior of DNAZ·NTO was carried out by DSC and TG/DTG techniques. The apparent activation energy ( E a ) and pre‐exponential constant ( A ) of the main exothermic decomposition reaction were obtained.