CFA FCT/UNL is one of the two scientific groups of Centro de Física Atómica (CFA). Most of its members belong to Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa (FCTUNL).
Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations
| Title | Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations |
| Publication Type | Journal Article |
| Year of Publication | 2011 |
| Authors | Pinto, R. M., Dias A. A., Coreno M., de Simone M., Giuliano B. M., Santos J. P., and Costa M. L. |
| Journal | Journal of Electron Spectroscopy and Related Phenomena |
| Volume | In Press |
| ISBN Number | 0368-2048 |
| Keywords | 5-aminotetrazole, synchrotron, Tautomerism, XPS |
| Abstract | 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 (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. |
| URL | http://www.sciencedirect.com/science/article/pii/S0368204811001356 |
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