TY - JOUR
T1 - Condensed five-membered heterocycles with potentialities as conducting polymers
T2 - ab initio electronic structures and theoretical valence X-ray photoelectron spectra
AU - LAZZARONI, Roberto
AU - BOUTIQUE, Jean-Pol
AU - Riga, Joseph
AU - Verbist, Jacques
AU - Fripiat, Joseph
AU - Delhalle, Joseph
PY - 1985
Y1 - 1985
N2 - The electronic structures of pyrrolo-[2,3-b]- and -[3,2-b]-pyrroles, and the equivalent thienopyrroles and thienothiophenes have been investigated by MNDO and STO-3G ab initio calculations on model molecules. In agreement with previously reported u.v. photoelectron spectral data and semiempirical calculations, the [3,2-b] derivatives display lower ionization potentials than their [2,3-b] homologues. For two compounds, a discrepancy regarding the nature of the HOMO is found between these theoretical results and ours. As experimental X-ray photoelectron spectral data have to be obtained, simulated valence X-ray spectra based on the molecular intensity model proposed by Gelius have been calculated.
AB - The electronic structures of pyrrolo-[2,3-b]- and -[3,2-b]-pyrroles, and the equivalent thienopyrroles and thienothiophenes have been investigated by MNDO and STO-3G ab initio calculations on model molecules. In agreement with previously reported u.v. photoelectron spectral data and semiempirical calculations, the [3,2-b] derivatives display lower ionization potentials than their [2,3-b] homologues. For two compounds, a discrepancy regarding the nature of the HOMO is found between these theoretical results and ours. As experimental X-ray photoelectron spectral data have to be obtained, simulated valence X-ray spectra based on the molecular intensity model proposed by Gelius have been calculated.
U2 - 10.1039/P29850000097
DO - 10.1039/P29850000097
M3 - Article
SN - 0300-9580
SP - 97
EP - 102
JO - Journal of the Chemical Society. Perkin Transactions 2
JF - Journal of the Chemical Society. Perkin Transactions 2
IS - 1
ER -