<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Pinto, R. M.</style></author><author><style face="normal" font="default" size="100%">Dias, A. A.</style></author><author><style face="normal" font="default" size="100%">Costa, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Physics</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">5-methyltetrazole</style></keyword><keyword><style  face="normal" font="default" size="100%">Photoelectron spectroscopy</style></keyword><keyword><style  face="normal" font="default" size="100%">Thermal decomposition</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://www.sciencedirect.com/science/article/pii/S0301010411003922</style></url></web-urls></urls><pages><style face="normal" font="default" size="100%">DOI: 10.1016/j.chemphys.2011.09.001</style></pages><isbn><style face="normal" font="default" size="100%">0301-0104</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">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 ¬± 0.04 eV and the gas-phase 5MTZ assumes predominantly the 2H-form. Its gas-phase thermal decomposition starts at ca. 195 ¬∞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.</style></abstract><notes><style face="normal" font="default" size="100%">Webpage CFA-FCTUNL só DOI</style></notes></record></records></xml>