Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations
| Autor: | A.A. Dias, Melchiorre Costa, Rui M. Pinto, José Paulo Santos, Barbara M. Giuliano, M. de Simone, M. Coreno |
|---|---|
| Přispěvatelé: | R.M. Pinto, A.A. Dia, M. Coreno, M. de Simone, B.M. Giuliano, J.P. Santo, M.L. Costa |
| Rok vydání: | 2012 |
| Předmět: |
education.field_of_study
Radiation Chemistry Binding energy Population Analytical chemistry Synchrotron radiation Condensed Matter Physics Tautomer Atomic and Molecular Physics and Optics Synchrotron Spectral line Electronic Optical and Magnetic Materials law.invention 5-Aminotetrazole X-ray photoelectron spectroscopy law XPS Physical and Theoretical Chemistry PHOTOEMISSION education Spectroscopy Basis set Tautomerism |
| Zdroj: | Journal of electron spectroscopy and related phenomena 185 (2012): 13–17. doi:10.1016/j.elspec.2011.12.003 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%2F4; M. L. Costa%2F1/titolo:Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and Delta SCF calculations./doi:10.1016%2Fj.elspec.2011.12.003/rivista:Journal of electron spectroscopy and related phenomena (Print)/anno:2012/pagina_da:13/pagina_a:17/intervallo_pagine:13–17/volume:185 |
| ISSN: | 0368-2048 |
| DOI: | 10.1016/j.elspec.2011.12.003 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect