@article {8077,
	title = {Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations},
	journal = {Chemical Physics Letters},
	volume = {516},
	year = {2011},
	note = {<p>Webpage CFA-FCTUNL</p>
},
	pages = {149{\textendash}153},
	abstract = {<p>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\&amp;$\#$xa0;=\&amp;$\#$xa0;1, 2 and 3) and Complete Basis Set methods (CBS-4M and CBS-Q). The C 1s and N 1s core{\quotesinglbase}{\"A}{\`\i}electron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the {\OE}{\^\i}self-consistent-field ({\OE}{\^\i}SCF) approach. The C 1s and N 1s XPS spectra, obtained at 313\&amp;$\#$xa0;K, yield a 1H/2H tautomer ratio of ca. 0.16/0.84 and 0.21/0.79, respectively.</p>
},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261411012371},
	author = {R. M. Pinto and A. A. Dias and Coreno, M. and de Simone, M. and Giuliano, B. M. and J P Santos and M. L. Costa}
}
