Chen Boren

Synthesis of Nitro Derivatives of Triazoles

This paper reviews the synthesis routes of nitro derivatives of triazoles with emphases on those used as energetic materials

Theoretical Studies on Pentanitromonoacetylhexaazaisowurtzitane (PNMAIW) by AM1 and PM3 Methods

We use AM1 and PM3 semiempirical methods to conduct theoretical studies on possible polymorphs of pentanitromonoacetylhexaazaisowurtzitane (PNMAIW), and the close relationship, especially in sensitivity, between PNMAIW and four common nitramine explosives including hexanitrohexaazaisowurtzitane (HNIW) is set up. We forecast that the polymorphs of PNMAIW and HNIW are very alike, and the average real lengths of N–N, C–N and C–C bonds are 0.1403, 0.1455, and 0.1572 nm for A- and C-PNMAIW, 0.1398, 0.1453, and 0.1573 nm for B-PNMAIW, and 0.1396, 0.1452, and 0.1575 nm for D-PNMAIW. The heat of formation of PNMAIW in solid phase is about 152 kJ·mol−1. The impact and shock sensitivities of PNMAIW are predicted to be lower than that of HNIW.

Synthesis OF N,N1-BIS(2–nitro–benzodifuroxanyl) –3,5–dinitro–2,6–diaminopyridine

Abstract N,N1-bis(2-nitro-benzodifuroxanyl)-3,5-dinitro-2,6-diaminopyridine has been synthesized from 2,6-diaminopyridine and trinitrotrichlorobenzene, Yields of 80 - 90% were obtained under extremely mild reaction conditions. For this end compound,The structure has been determined by elemental analysis,IR, 1HNMR, and MS spectroscopies.

Synthesis of 1-oxo-4-hydroxymethyl-2,6,7-trioxa-1-phosphabicyclo[2,2,2] octane derivatives

Abstract Three 1-oxo-4-hydrorymethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2] octanc energetic derivatives were synthesized. The molecular structure of the products has been confirmed by MS, IR, 1H NMR and elemental analysis. Some physical properties of these products including density and thermal decomposition are reported.

Theoretical studies on the possible conformers and properties of tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW)

Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. All of the possible conformers of TNDAIW are optimized using both the AM1 and PM3 methods. TNDAIW is predicted to have more polymorphs than hexanitrohexaazoisowurtzitane (CL-20). The HF/6-31G(d) level of theory is used to investigate the lowest energy structures of D-TNDAIW for both AM1 and PM3. The possible conformers of TNDAIW are predicted to be more stable than epsilon-CL-20 based on the N-NO2 bond lengths. The impact and shock sensitivities of both the possible DA- and DP-TNDAIW are lower than the corresponding ones of epsilon-CL-20. TNDAIW with the possible conformers is estimated to be a promising novel high energy density explosive.

Kinetic studies of thermal decomposition of AANTO, BAED and DAAP by ARC and DSC

Abstract In this paper, three new organic azids i.e. 2-azidoethylammonium-3-nitro-1,2,4-triazol-5-onate (AANTO), 1,1-dinitro-3-aza-5-azidopentane (DAAP) and bis (2-azidoethylamine)-ethyl-dinitramine (BAED) are synthesized and characterized, and their thermal decomposition reactions are studied using DSC and ARC. The approximate heat of decomposition is determined, and the the self-heating rates and pressure increasing rates are measured as the function of self-heating temperature. Their thermal stability is compared, and their potential thermal hazard is assessed.

Synthesis of new azide: 1,3,5,-tris[(azidomethyl) dinitromethyl]benzene

Abstract 1,3,5-Tris[(azidomethyl)dinitromethyl] benzene has been synthesized from tripotassium salt of 1,3,5-tris(dinitromethyl)benzene in three steps. Its structure has been established with the help of elemental analysis, IR, 1H-NMR, and Mass spectroscopies. Thermal decomposition of the title compound has been studied by DTA, and some other properties are also reported.