ELECTRONIC-SPECTRA OF H AND OH ADDUCTS TO BENZENE

Hydrogen and hydroxyl radical adducts to benzene are intermediates in its oxidative degradation. Their presence can be detected by a UV abso rption near 310 nm. However, ab initio calculations of the 1,4-cyclohe xadienyl structure for the ground state in both adducts suggests the l ikelihood of an additional absorption in the visible. Calculations ind icate that the observed absorption is to the second excited state. Abs orption to the first excited state is calculated to have a much smalle r oscillator strength than the observed second excited state. The pred icted spectra of the H and OH adducts are similar.