Comparative theoretical synthesis of high‐energy density materials 2,4,6‐trinitro‐1,3,5‐triazine |
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| Authors: | Ken‐Fa Cheng Min‐Hsien Liu Pang‐Hsing Ho |
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| Affiliation: | Department of Chemical and Materials Engineering, Chung Cheng Institute of Technology, National Defense University, , Taoyuan, Taiwan, R. O. C |
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| Abstract: | In this study, the optimal synthetic route for 2,4,6‐trinitro‐1,3,5‐triazine (TNTA) was investigated. The synthesis of TNTA was performed using cyanamide (H2NCN) as a starting material. In the first stage, a radical addition reaction was used to generate melamine, which is the precursor of TNTA. In addition, a gaseous nitration reaction using nitrogen dioxide radicals (?NO2) as the nitration agent was used to gradually induce radical substitutions to convert dicyandiamide (H2NCN)2 to melamine (H2NCN)3. Additional nitration steps lead to triaminocyanide and, ultimately, TNTA. In addition, nitryl cyanide (O2NCN) was also tested as a starting material for radical addition to generate dinitryl cyanide (O2NCN)2, trinitryl cyanide (O2NCN)3, and, finally, TNTA. The activation energy barrier in each of the reaction steps as well as the various synthetic routes were compared to provide insight into the design of more feasible routes for the synthesis of TNTA. © 2014 Wiley Periodicals, Inc. |
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| Keywords: | cyanamide dicyandiamide melamine 2,4,6‐trinitro‐1,3,5‐triazine nitryl cyanide dinitryl cyanide trinitryl cyanide |
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