Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and Delta SCF calculations. (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and Delta SCF calculations. (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/j.elspec.2011.12.003 (literal)

Alternative label

• R. M. Pinto/1; A. A. Dias/1; M. Coreno/2; M. de Simone/3; B. M. Giuliano/4; J. P. Santos/4; M. L. Costa/1 (2012)
  Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and Delta SCF calculations.
  in Journal of electron spectroscopy and related phenomena (Print); ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, AMSTERDAM (Paesi Bassi)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• R. M. Pinto/1; A. A. Dias/1; M. Coreno/2; M. de Simone/3; B. M. Giuliano/4; J. P. Santos/4; M. L. Costa/1 (literal)

Pagina inizio

• 13 (literal)

Pagina fine

• 17 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://www.sciencedirect.com/science/article/pii/S0368204811001356 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 185 (literal)

Rivista

• Journal of electron spectroscopy and related phenomena (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 5 (literal)

Note

• Scopus (literal)
• Elsevier (literal)
• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• 1. Univ Nova Lisboa, FCT, CFA, Dept Fis, P-2829516 Caparica, Portugal; 2. CNR IMIP, I-00016 Rome, Italy; 3. Lab TASC, CNR IOM, I-34139 Trieste, Italy; 4. Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal. (literal)

Titolo

• Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and Delta SCF calculations. (literal)

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 (?SCF) approach. Simulated spectra were generated using these CEBEs and the results from Gaussiann (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. (literal)

Editore

• ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS (Editore)

Prodotto di

• Dinamica dei processi atomici e molecolari (MD.P03.026.001) (Modulo)
• Istituto di Nanotecnologia (NANOTEC) (Istituto)
• Sistemi a bassa densita' e nanostrutture (MD.P06.016.002) (Modulo)

Autore CNR

• MONICA DE SIMONE (Persona)
• MARCELLO CORENO (Unità di personale interno)

Insieme di parole chiave

• Parole chiave di "Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and Delta SCF calculations." (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di Nanotecnologia (NANOTEC) (Istituto)
• Dinamica dei processi atomici e molecolari (MD.P03.026.001) (Modulo)
• Sistemi a bassa densita' e nanostrutture (MD.P06.016.002) (Modulo)

Autore CNR di

• MARCELLO CORENO (Unità di personale interno)
• MONICA DE SIMONE (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of electron spectroscopy and related phenomena (Rivista)

Editore di

• ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS (Editore)

Insieme di parole chiave di

• Parole chiave di "Tautomerism in 5-aminotetrazole investigated by core-level photoelectron spectroscopy and Delta SCF calculations." (Insieme di parole chiave)