@article{1d6be81eb8864e80b4c8d8d900a7a2ba,
title = "Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔsCF calculations",
abstract = "The C 1s and N 1s photoelectron spectra of gas-phase 5-aminotetrazole (5ATZ) were recorded using synchrotron radiation, with the aim of evaluating 1H/2H tautomer population ratios. The core-electron binding energies (CEBEs) were estimated from computational results, using the delta self-consistent-field (ΔSCF) approach. Simulated spectra were generated using these CEBEs and the results from Gaussian-n (Gn, n = 1, 2 and 3) and Complete Basis Set (CBS-4M and CBS-Q) methods. Results reveal the almost exclusive predominance of the 2H-tautomer, with a 1H/2H ratio of ca. 0.12/0.88, taken from a gross analysis of the XPS C 1s spectrum, recorded at 365 K.",
keywords = "5-Aminotetrazole, Synchrotron, Tautomerism, XPS",
author = "Pinto, {Rui Montenegro} and Dias, {Ant{\'o}nio Alberto} and Marcello Coreno and {De Simone}, Mario and Giuliano, {B. M.} and Santos, {Jos{\'e} Paulo} and Costa, {Maria de Lourdes}",
note = "Funding Information: This research was supported in part by FCT-Funda{\c c}{\~a}o para a Ci{\^e}ncia e Tecnologia (Portugal) Project No. PEstOE/FIS/UI0303/2011, financed by the European Community Fund FEDER through the COMPETE Competitiveness Factors Operational Programme. R.M. Pinto would like to acknowledge FCT-Funda{\c c}{\~a}o para a Ci{\^e}ncia e Tecnologia for the grant SFRH/BD/40308/2007. B.M. Giuliano also acknowledges FCT-Funda{\c c}{\~a}o para a Ci{\^e}ncia e Tecnologia for the grant SFRH/BPD/44689/2008. The authors thank the technical staff at CNR-IOM and in particular Davide Benedetti for helping in the installation of the experimental setup.",
year = "2012",
month = mar,
doi = "10.1016/j.elspec.2011.12.003",
language = "English",
volume = "185",
pages = "13--17",
journal = "Journal of Electron Spectroscopy and Related Phenomena",
issn = "0368-2048",
publisher = "Elsevier Science B.V., Amsterdam.",
number = "1-2",
}