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 Delta self-consistent-field (Delta SCF) 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.
R.M. Pinto, A.A. Dias, M. Coreno, M. de Simone, B.M. Giuliano, J.P. Santos, et al. (2011). Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations. CHEMICAL PHYSICS LETTERS, 516(4-6), 149-153 [10.1016/j.cplett.2011.10.001].
Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations
GIULIANO, BARBARA MICHELA;
2011
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 Delta self-consistent-field (Delta SCF) 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
