caa a22 4500 605513457 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-015-2581-9 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2581-9 Theoretical study of the stabilities and detonation performance of 5-nitro-3-trinitromethyl-1 H -1,2,4-triazole and its derivatives [Elektronische Daten] [Xueli Zhang, Xuedong Gong] 5-Nitro-3-trinitromethyl-1H-1,2,4-triazole (NTMT, A) and its substituted derivatives A-CH3, A-OCH3, A-NH2, A-OH, A-NO2, and A-ONO2 were studied using density functional theory (DFT). For all of the molecules except for A-ONO2, the C-NO2 bond in the trinitromethyl group was found to be the weakest, and no transition state occurred during the scission of this bond. The weakest C-NO2 of the trinitromethyl group bond dissociation energies for all of the molecules were all very similar. Most of the title molecules had similar frontier orbital distributions and comparable energy gaps between the frontier orbitals. The impact sensitivity (h 50, in cm), predicted at various levels of theory, decreased in the order A-NH2 (53.0-71.0) > A-CH3 (53.0) > A (36.7) > A-OCH3 (32.6-42.3) > A-OH (26.7-53.0) > A-NO2 (5.6-7.4) > A-ONO2 (4.6-6.1). Their detonation velocities (D), detonation pressures (P), and specific impulses (I s) were 8.02-8.82km/s, 29.92-35.54GPa, and 214-260s, respectively. Composite explosives made from hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and A, A-OH, A-NH2, A-NO2, or A-ONO2 as an oxidizer were found to possess much better detonation performance (D = 9.04-9.29km/s, P = 37.25-39.26GPa, and I s = 270-281s). Thus, introducing -OCH3, -OH, and -NH2 groups into A produced new explosives with acceptable stability and good detonation performance. A-OH and A-NH2 appear to be promising candidates for oxidizers in composite explosives. Springer-Verlag Berlin Heidelberg, 2015 Triazole derivatives nationallicence Stability nationallicence Detonation performance nationallicence Density functional theory nationallicence Zhang Xueli School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, China aut Gong Xuedong School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-11 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-015-2581-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2581-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Xueli School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, China aut NATIONALLICENCE 700 1- Gong Xuedong School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-11 1610-2940 21:2<1 2015 21 894