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 1s and S 2p spectra by ¢SCF 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 R- and â-carbon atoms, induced by the two ethynyl substituents, is inferred by the analysis of the spectra.
Gas-Phase Photoemission Investigation Of Diethynylthiophene: Experiment And Theory / Polzonetti, G.; Contini, G.; Caravetta, V.; LO STERZO, C.; Ricci, A.; Ferri, A.; Stranges, Stefano; DE SIMONE, M.. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 107:(2003), pp. 6777-6784. [10.1021/jp021777c]
Gas-Phase Photoemission Investigation Of Diethynylthiophene: Experiment And Theory
STRANGES, Stefano;
2003
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 1s and S 2p spectra by ¢SCF 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 R- and â-carbon atoms, induced by the two ethynyl substituents, is inferred by the analysis of the spectra.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.