Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and DSCF calculations (Articolo in rivista)

Type

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

Label

• Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and DSCF calculations (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

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

• 10.1016/j.cplett.2011.10.001 (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/1, M.L. Costa/1 (2011)
  Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and DSCF calculations
  in Chemical physics letters (Print); Elsevier BV, 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/1, M.L. Costa/1 (literal)

Pagina inizio

• 149 (literal)

Pagina fine

• 153 (literal)

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

• http://www.sciencedirect.com/science/article/pii/S0009261411012371 (literal)

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

• 516 (literal)

Rivista

• Chemical physics letters (Rivista)

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

• 5 (literal)

Note

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

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

• 1- CFA, Centro de Física Atómica, Departamento de Física, Faculdade de Ciências e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal 2- CNR-IMIP, Montelibretti, Rome I-00016, Italy 3- CNR-IOM, Laboratorio TASC, 34149 Trieste, Italy 4- Departamento de Química da Universidade de Coimbra, 3004-535 Coimbra, Portugal (literal)

Titolo

• Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and DSCF calculations (literal)

Abstract

• 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 = 1, 2 and 3) and Complete Basis Set methods (CBS-4M and CBS-Q). The C 1s and N 1s core-electron binding energies (CEBEs) for each ionization site of both tautomers have been computed using the ?self-consistent-field (?SCF) approach. The C 1s and N 1s XPS spectra, obtained at 313 K, yield a 1H/2H tautomer ratio of ca. 0.16/0.84 and 0.21/0.79, respectively. (literal)

Editore

• Elsevier BV (Editore)

Prodotto di

• MD.P06.016.002 Sistemi a bassa densita' e nanostrutture in fase gassosa (MD.P06.016.004) (Modulo)
• Istituto di Nanotecnologia (NANOTEC) (Istituto)
• Dinamica dei processi atomici e molecolari (MD.P03.026.001) (Modulo)

Autore CNR

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

Incoming links:

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

• Chemical physics letters (Rivista)

Prodotto

• Istituto di Nanotecnologia (NANOTEC) (Istituto)
• MD.P06.016.002 Sistemi a bassa densita' e nanostrutture in fase gassosa (MD.P06.016.004) (Modulo)
• Dinamica dei processi atomici e molecolari (MD.P03.026.001) (Modulo)

Autore CNR di

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

Editore di

• Elsevier BV (Editore)