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

Citation:
Pinto, R. M., A. A. Dias, M. Coreno, M. de Simone, B. M. Giuliano, J. P. Santos, and M. L. Costa. "Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations." Chemical Physics Letters 516 (2011): 149-153.

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‚Äìelectron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the Œîself-consistent-field (ŒîSCF) 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.

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