<?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-aminotetrazole 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-aminotetrazole</style></keyword><keyword><style  face="normal" font="default" size="100%">IRC calculations</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/B6TFM-520M218-1/2/2dd807b62d61acdeeb4ade8c38a184ee</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1-3</style></number><volume><style face="normal" font="default" size="100%">381</style></volume><pages><style face="normal" font="default" size="100%">49-58</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-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 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†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.</style></abstract><work-type><style face="normal" font="default" size="100%">doi: DOI: 10.1016/j.chemphys.2011.01.008</style></work-type></record></records></xml>