Effect of the structure ofα-substituted styrenes on their electronic structure

The relationship between the experimental ionization potentials and energies of the highest occupied MO was analyzed for various conformations of styrene derivatives using the photoelectron spectra of a series of α-substituted styrenes and quantum chemical calculations of their electronic structure. The characteristics of the HOMO of the planar conformations correlate both with the ionization potentials and the reactivities of these molecules. Institute of Physical Organic and Coal Chemistry, National Academy of Sciences of Ukraine, 70 R. Lyuksemburg St., Donetsk, Ukraine 340014, Institute of Technical and Macromolecular Chemistry, Martin Luther University, Halle Wittenberg, Merseburg, Germany D-06217. Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 34, No. 1, pp. 36–42, January–February, 1998.