Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations

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The electronic properties and thermal decomposition of 5-aminotetrazole (5ATZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5ATZ, based on electron propagator methods, are produced in order to study the relative gas-phase tautomer population. The thermal decomposition results are rationalized in terms of intrinsic reaction coordinate (IRC) calculations. 5ATZ yields a HOMO ionization energy of 9.44 +/- 0.04 eV and the gas-phase 5ATZ assumes mainly the 2H-form. The thermal decomposition of 5ATZ leads to the formation of N-2, HN3 and NH2CN as the primary products, and HCN from the decomposition of a intermediate CH3N3 compound. The reaction barriers for the formation of HN3 and N-2 from 2H-5ATZ are predicted to be approximate to 228 and approximate to 150 kJ/mol, at the G2(MP2) level, respectively. The formation of HCN and HNNH from the thermal decomposition of a CH3N3 carbene intermediate is also investigated.
Original languageUnknown
Pages (from-to)49-58
JournalChemical Physics
Issue number1-3
Publication statusPublished - 1 Jan 2011

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