The C is and N is 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 (Delta SCF) approach. Simulated spectra were generated using these CEBEs and the results from GAUSSIAN-n (Go, 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 is spectrum, recorded at 365 K.
R.M. Pinto, A.A. Dias, M. Coreno, M. de Simone, B.M. Giuliano, J.P. Santos, et al. (2012). Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 185(1-2), 13-17 [10.1016/j.elspec.2011.12.003].
Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations
GIULIANO, BARBARA MICHELA;
2012
Abstract
The C is and N is 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 (Delta SCF) approach. Simulated spectra were generated using these CEBEs and the results from GAUSSIAN-n (Go, 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 is spectrum, recorded at 365 K.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
