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Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations

TitleTautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations
Publication TypeJournal Article
Year of Publication2012
AuthorsPinto, R. M., Dias A. A., Coreno M., de Simone M., Giuliano B. M., Santos J. P., and Costa M. L.
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume185
Pagination13-17
AbstractThe 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 (ΔSCF) 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.
URLhttp://www.sciencedirect.com/science/article/pii/S0368204811001356