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Gas-phase photoemission investigation of diethynylthiophene: Experiment and theory (Articolo in rivista)
- Type
- Label
- Gas-phase photoemission investigation of diethynylthiophene: Experiment and theory (Articolo in rivista) (literal)
- Anno
- 2003-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1021/jp021777c (literal)
- Alternative label
Giovanni Polzonetti/1, Giorgio Contini/2, Vincenzo Carravetta/3,Claudio Lo Sterzo/4,|
Antonella Ricci/4,| Angelica Ferri/1, Stefano Stranges/5, and Monica de Simone/1 (2003)
Gas-phase photoemission investigation of diethynylthiophene: Experiment and theory
in The journal of physical chemistry. A
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Giovanni Polzonetti/1, Giorgio Contini/2, Vincenzo Carravetta/3,Claudio Lo Sterzo/4,|
Antonella Ricci/4,| Angelica Ferri/1, Stefano Stranges/5, and Monica de Simone/1 (literal)
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- http://pubs.acs.org/doi/abs/10.1021/jp021777c (literal)
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- 1-Department of Physics and Unita` INFM and INSTM, UniVersity \"Roma Tre\", Via della Vasca NaVale 84, I-00146 Rome, Italy,
2-CNR-ISM, Via Fosso del CaValiere, 100-00133 Rome, Italy,
3-CNR-IPCF, Via Moruzzi 1, 56124 Pisa, Italy,
4-CNR-Institute of Chemistry of Organometallic Compounds (ICCOM-CNR),
5-Department of Chemistry, UniVersity \"La Sapienza\" P. le A. Moro, 5-00185 Rome, Italy (literal)
- Titolo
- Gas-phase photoemission investigation of diethynylthiophene: Experiment and theory (literal)
- Abstract
- The photoelectron (PE) and X-ray absorption (NEXAFS) spectra of gaseous diethynylthiophene (DET) at the C 1s and S 2p core levels are presented and discussed. The NEXAFS spectra have been obtained in the total-ion-yield mode. The ionization energies have been determined for C Is and S 2p spectra by DeltaSCF calculations, while the NEXAFS spectra, at both the C K-edge and S L-edge, have been Simulated by STEX calculations. Good agreement between experiment and theory is generally observed. A strong perturbation of the electronic structure of thiophene at the alpha- and beta-carbon atoms, induced by the two ethynyl substituents, is inferred by the analysis of the spectra. (literal)
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