Photoelectron spectra of three tiophene derivatives have been measured. Quantum chemical calculations (the MNDO method) of electron structure of molecules under investigation have been carried out. The interpretation of ionization energies in the region 7 - 11 eV has been made with the help of calculations of torsion vibrations of substituents. It is shown that in the case of 3-SMe-Thiophene and 3-SBut-Thiophene contributions of plane and out-of-plane substituent conformations are approximately equal. Molecules of 3-SH-Tiophene have predominantly plane conformation.
Electron structure and geometry of tiophene derivatives / B. G., Zykov; A. I., Fokin; N. L., Asfandiarov; Schenetti, Luisa; Mucci, Adele; Iarossi, Dario. - STAMPA. - unico:(1997), pp. 32-32. (Intervento presentato al convegno VI Russian Conference Structure and Dynamics of Molecular Systems tenutosi a Ioshkar-Ola, Russia nel 23-28 June 1997).
Electron structure and geometry of tiophene derivatives
SCHENETTI, Luisa;MUCCI, Adele;IAROSSI, Dario
1997
Abstract
Photoelectron spectra of three tiophene derivatives have been measured. Quantum chemical calculations (the MNDO method) of electron structure of molecules under investigation have been carried out. The interpretation of ionization energies in the region 7 - 11 eV has been made with the help of calculations of torsion vibrations of substituents. It is shown that in the case of 3-SMe-Thiophene and 3-SBut-Thiophene contributions of plane and out-of-plane substituent conformations are approximately equal. Molecules of 3-SH-Tiophene have predominantly plane conformation.
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