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

Autor: José Paulo Santos, M. de Simone, M. Coreno, Rui M. Pinto, A.A. Dias, Barbara M. Giuliano, Melchiorre Costa
Přispěvatelé: R.M. Pinto, A.A. Dia, M. Coreno, M. de Simone, B.M. Giuliano, J.P. Santo, M.L. Costa
Rok vydání: 2011
Předmět:
Zdroj: Chemical physics letters
516 (2011): 149–153. doi:10.1016/j.cplett.2011.10.001
info:cnr-pdr/source/autori:R.M. Pinto%2F1, A.A. Dias%2F1, M. Coreno%2F2, M. de Simone%2F3, B.M. Giuliano%2F4, J.P. Santos%2F1, M.L. Costa%2F1/titolo:Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and DSCF calculations/doi:10.1016%2Fj.cplett.2011.10.001/rivista:Chemical physics letters (Print)/anno:2011/pagina_da:149/pagina_a:153/intervallo_pagine:149–153/volume:516
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2011.10.001
Popis: 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 G aussian - n (G n , 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.
Databáze: OpenAIRE
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