@article {90,
	title = {Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations},
	journal = {Chemical Physics},
	volume = {381},
	number = {1-3},
	year = {2011},
	pages = {49-58},
	type = {doi: DOI: 10.1016/j.chemphys.2011.01.008},
	abstract = {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{\textdagger}{\textpm}{\textdagger}0.04{\textdagger}eV and the gas-phase 5ATZ assumes mainly the 2H-form. The thermal decomposition of 5ATZ leads to the formation of N2, 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 N2 from 2H-5ATZ are predicted to be [approximate]228 and [approximate]150{\textdagger}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.},
	keywords = {5-aminotetrazole, IRC calculations, Photoelectron spectroscopy, Thermal decomposition},
	isbn = {0301-0104},
	url = {http://www.sciencedirect.com/science/article/B6TFM-520M218-1/2/2dd807b62d61acdeeb4ade8c38a184ee},
	author = {Pinto, R. M. and Dias, A. A. and Costa, M. L.}
}
