@article {105,
	title = {Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations},
	journal = {Chemical Physics},
	year = {2011},
	note = {Webpage CFA-FCTUNL s{\'o} DOI},
	pages = {DOI: 10.1016/j.chemphys.2011.09.001},
	abstract = {The electronic properties and thermal decomposition of 5-methyltetrazole (5MTZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5MTZ, based on electron propagator methods, are produced in order to study the relative tautomer population. The thermal decomposition results are rationalized in terms of G2(MP2) results. 5MTZ yields a HOMO ionization energy of 10.82 {\textlnot}{\textpm} 0.04 eV and the gas-phase 5MTZ assumes predominantly the 2H-form. Its gas-phase thermal decomposition starts at ca. 195 {\textlnot}$\infty$C and leads to the formation of N2, CH3CN and HCN. N2 is formed from two competing routes, involving 150.2 and 126.2 kJ/mol energy barriers, from 2H- and 1H-5MTZ, respectively. CH3CN is formed also from two competing pathways, requiring activation energies of 218.3 (2H-5MTZ) and 198.6 kJ/mol (1H-5MTZ). Conclusions are also drawn in order to explain the formation of HCN from secondary reactions in the thermal decomposition process.},
	keywords = {5-methyltetrazole, Photoelectron spectroscopy, Thermal decomposition},
	isbn = {0301-0104},
	url = {http://www.sciencedirect.com/science/article/pii/S0301010411003922},
	author = {Pinto, R. M. and Dias, A. A. and Costa, M. L.}
}
