Can. J. Chem. 74 (1996) 851-869
Inner-shell excitation spectroscopy of aniline, nitrobenzene, and nitroanilines
 Cassia C. Turci, Stephen G. Urquhart, and Adam P. Hitchcock

  Oscillator strengths for C ls N ls, and O ls excitation spectra of aniline, nitrobenzene, and the isomeric nitroanilines have been derived from inner-shell electron energy loss spectroscopy recorded under low momentum transfer conditions (>2.5 keV impact energy and small scattering angle, q £ 2°).  Extended Hückel Molecular Orbital (EHMO) calculations carried out within the equivalent core analogy used to aid spectral interpretation. These spectra are used to investigate the sensitivity of core excitation spectroscopy to charge transfer interactions in aromatic molecules that have both electron-donating and electron-withdrawing substituents.  Strong multielectron excitation features were not found although these had been anticipated from photoemission studies.  The C ls® p* and N ls (NH2)® p* spectral features of the nitroanilines are found to be strongly dependent on the substitution pattern (ortho, mesa, or para).

Key words: electronic structure, inner-shell excitation nitroanilines EHMO calculations.