ELECTRONIC-STRUCTURE OF MONOSUBSTITUTED BENZENES AND X-RAY-EMISSION SPECTROSCOPY - 4 - PHENOL

The electronic structure of the phenol molecule in the gas phase was s tudied by X-ray emission spectroscopy (using the O-K alpha and C-K alp ha spectra). MNDO calculations were performed, which made it possible to construct theoretical spectra and interpret experimental spectra. T he structure of the molecular orbitals of phenol was compared with tho se of benzene and water. The pi-interaction of the phenyl fragment wit h the oxygen-containing substituent was investigated. The contribution of the 2p atomic orbital of the oxygen atom to the pi-HOMO of phenol is considerably less than that to lower-lying orbitals.