ESTIMATION OF GAS-PHASE HYDROXYL RADICAL RATE CONSTANTS OF ORGANIC-COMPOUNDS FROM MOLECULAR-ORBITAL CALCULATIONS

A new molecular orbital based estimation method for the rate constants of degradation of organic compounds by hydroxyl radicals is introduced. It covers the three most important reaction mechanisms, i.e. the addition to carbon double bonds, the addition to aromatic rings and the hydrogen abstraction from aliphatic carbon atoms. The new method is more generally applicable and in wide areas more accurate than the well-known estimation algorithm introduced by Atkinson. Thus it should become a valuable tool for the estimation of OH-radical rate constants, which are important parameters for the ecological screening of organic compounds.