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-methyltetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations
| Title | Tautomerism in 5-methyltetrazole 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 | Chemical Physics Letters |
| Volume | 516 |
| Pagination | 149–153 |
| ISBN Number | 0009-2614 |
| Abstract | The relative populations of the 1H- and 2H-tautomer of gas-phase 5-methyltetrazole (5MTZ) have been assessed through core-level photoelectron spectroscopy, and compared with the results obtained from Gaussian-n (Gn, n = 1, 2 and 3) and Complete Basis Set methods (CBS-4M and CBS-Q). The C 1s and N 1s core–electron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the Δself-consistent-field (ΔSCF) approach. The C 1s and N 1s XPS spectra, obtained at 313 K, yield a 1H/2H tautomer ratio of ca. 0.16/0.84 and 0.21/0.79, respectively. |
| URL | http://www.sciencedirect.com/science/article/pii/S0009261411012371 |
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