Author/Authors :
Pinto، نويسنده , , R.M. and Dias، نويسنده , , A.A. and Coreno، نويسنده , , M. and De Simone، نويسنده , , M. and Giuliano Albo، نويسنده , , B.M. and Santos، نويسنده , , J.P. and Costa، نويسنده , , M.L.، نويسنده ,
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.
