TY - JOUR
T1 - Liquid-phase decomposition mechanism for bis(triaminoguanidinium) azotetrazolate (TAGzT)
AU - Kumbhakarna, Neeraj R.
AU - Khichar, Mayank
AU - Shah, Kaushal J.
AU - Chowdhury, Arindrajit
AU - Patidar, Lalit
AU - Thynell, Stefan T.
N1 - Publisher Copyright:
This journal is © 2020 the Owner Societies.
PY - 2020/4/14
Y1 - 2020/4/14
N2 - This work provides new insights for the liquid-phase decomposition of bis(triaminoguanidinium) azotetrazolate (TAGzT). The liquid-phase decomposition process was investigated using a combined experimental and computational approach. Sub-milligram samples of TAGzT were heated at rates of about 2000 K s-1 to a set temperature (230 to 260 °C) where liquid-phase decomposition occurred under isothermal conditions. Fourier transform infrared (FTIR) spectroscopy and time-of-flight mass spectrometry (ToFMS) were used to acquire transmittance spectra and mass spectra of the evolved gas-phase species from the rapid thermolysis, respectively. FTIR spectroscopy was also used to acquire the transmittance spectra of the condensate and residue formed from the decomposition. N2, NH3, HCN, N2H4, triaminoguanidine and 3-azido-1,2,4-triazol-4-ide anion were identified as products of liquid-phase decomposition. Quantum chemical calculations were used for confirming the identity of the species observed in experiments and for identifying elementary chemical reactions that formed these species. Based on the calculated free energy barriers of these elementary reactions, important reaction pathways were identified for the formation of each of the product species.
AB - This work provides new insights for the liquid-phase decomposition of bis(triaminoguanidinium) azotetrazolate (TAGzT). The liquid-phase decomposition process was investigated using a combined experimental and computational approach. Sub-milligram samples of TAGzT were heated at rates of about 2000 K s-1 to a set temperature (230 to 260 °C) where liquid-phase decomposition occurred under isothermal conditions. Fourier transform infrared (FTIR) spectroscopy and time-of-flight mass spectrometry (ToFMS) were used to acquire transmittance spectra and mass spectra of the evolved gas-phase species from the rapid thermolysis, respectively. FTIR spectroscopy was also used to acquire the transmittance spectra of the condensate and residue formed from the decomposition. N2, NH3, HCN, N2H4, triaminoguanidine and 3-azido-1,2,4-triazol-4-ide anion were identified as products of liquid-phase decomposition. Quantum chemical calculations were used for confirming the identity of the species observed in experiments and for identifying elementary chemical reactions that formed these species. Based on the calculated free energy barriers of these elementary reactions, important reaction pathways were identified for the formation of each of the product species.
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U2 - 10.1039/d0cp00183j
DO - 10.1039/d0cp00183j
M3 - Article
C2 - 32211659
AN - SCOPUS:85083003168
SN - 1463-9076
VL - 22
SP - 7314
EP - 7328
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 14
ER -