The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase (Articolo in rivista)

Type

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

Label

• The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

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

• 10.1063/1.2822985 (literal)

Alternative label

• Vall-llosera, G; Gao, B; Kivimaeki, A; Coreno, M; Ruiz, JA; de Simone, M; Agren, H; Rachlew, E (2008)
  The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase
  in The Journal of chemical physics
  (literal)

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

• Vall-llosera, G; Gao, B; Kivimaeki, A; Coreno, M; Ruiz, JA; de Simone, M; Agren, H; Rachlew, E (literal)

Pagina inizio

• 044316 (literal)

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

• 128 (literal)

Rivista

• ?The ?Journal of chemical physics (Rivista)

Note

• ISI Web of Science (WOS) (literal)
• Google Scholar (literal)
• Scopu (literal)

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

• \"[Vall-llosera, G.; Rachlew, E.] Royal Inst Technol, Dept Phys, Sch Engn Sci, SE-10691 Stockholm, Sweden; [Gao, B.; Agren, H.] Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem, SE-10691 Stockholm, Sweden; [Kivimaeki, A.; de Simone, M.] CNR, INFM, Lab Nazl TASC, I-34012 Trieste, Italy; [Coreno, M.] CNR, IMIP, I-00016 Monterotondo, Italy; [Ruiz, J. Alvarez] CSIC, Inst Quim Fis Rocasolano, Dept Quim Laser, E-28006 Madrid, Spain (literal)

Titolo

• The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase (literal)

Abstract

• Near edge x-ray absorption fine structure spectra have been measured and interpreted by means of density functional theory for five different azabenzenes (pyridine, pyridazine, pyrimidine, pyrazine, and s-triazine) in the gas phase. The experimental and theoretical spectra at the N 1s and C 1s edges show a strong resonance assigned to the transition of the 1s electron in the respective N or C atoms to the lowest unoccupied molecular orbital with pi* symmetry. As opposed to the N 1s edge, at the C 1s edge this resonance is split due to the different environments of the core hole atom in the molecule. The shift in atomic core-level energy due to a specific chemical environment is explained with the higher electronegativity of the N atom compared to the C atom. The remaining resonances below the ionization potential (IP) are assigned to transitions to valence/Rydberg orbitals with mixed pi*/sigma* character. Upon N addition, a reduction of intensity is observed in the Rydberg region at both edges as compared to the intensity in the continuum. Above the IP one or more resonances are seen and ascribed here to transitions to sigma* orbitals. Calculating the experimental and theoretical Delta(pi) term values at both edges, we observe that they are almost the same within +/- 1 eV as expected for isoelectronic bonded pairs. The term values of the pi* and sigma* resonances are discussed in terms of the total Z number of the atoms participating in the bond. (literal)

Prodotto di

• 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)
• Istituto di Nanotecnologia (NANOTEC) (Istituto)

Autore CNR

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

Insieme di parole chiave

• Parole chiave di "The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase" (Insieme di parole chiave)

Incoming links:

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)
• ANTTI EERIK KIVIMAKI (Persona)
• MONICA DE SIMONE (Persona)

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

• ?The ?Journal of chemical physics (Rivista)

Insieme di parole chiave di

• Parole chiave di "The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase" (Insieme di parole chiave)