Electronic structure of monosubstituted benzenes and X-ray emission spectroscopy4. Phenol

The electronic structure of the phenol molecule in the gas phase was studied by X-ray emission spectroscopy (using the O-Kα and C-Kα spectra). MNDO calculations were performed, which made it possible to construct theoretical spectra and interpret experimental spectra. The structure of the molecular orbitals of phenol was compared with those of benzene and water. The π-interaction of the phenyl fragment with the oxygen-containing substituent was investigated. The contribution of the 2p atomic orbital of the oxygen atom to the π-HOMO of phenol is considerably less than that to lower-lying orbitals.