<?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%">Coreno, M.</style></author><author><style face="normal" font="default" size="100%">de Simone, M.</style></author><author><style face="normal" font="default" size="100%">Giuliano, B. M.</style></author><author><style face="normal" font="default" size="100%">Santos, J. P.</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%">Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Electron Spectroscopy and Related Phenomena</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%">synchrotron</style></keyword><keyword><style  face="normal" font="default" size="100%">Tautomerism</style></keyword><keyword><style  face="normal" font="default" size="100%">XPS</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/S0368204811001356</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">In Press</style></volume><isbn><style face="normal" font="default" size="100%">0368-2048</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">The C 1s and N 1s photoelectron spectra of gas-phase 5-aminotetrazole (5ATZ) were recorded using synchrotron radiation, with the aim of evaluating 1H/2H tautomer population ratios. The core-electron binding energies (CEBEs) were estimated from computational results, using the delta self-consistent-field (ŒîSCF) approach. Simulated spectra were generated using these CEBEs and the results from Gaussian-n (Gn, n=1, 2 and 3) and Complete Basis Set (CBS-4M and CBS-Q) methods. Results reveal the almost exclusive predominance of the 2H-tautomer, with a 1H/2H ratio of ca. 0.12/0.88, taken from a gross analysis of the XPS C 1s spectrum, recorded at 365 K.</style></abstract></record></records></xml>