QUANTITATIVE STRUCTURE-FREE ENERGY RELATIONSHIP FOR THE DEHALOGENATION OF HALOGENATED AROMATIC-COMPOUNDS

The struture-reactivity relationship for the biodegradation of various classes of halogenated aromatic compounds was studied. The results indicated that free energies of these dehalogenations could be estimated accurately. Microorganisms conserve energy for growth by routing electrons in the form of H-2 from anaerobic environments to halogenated aromatic compounds as electron accepters. In order to develop a calculable method of quantitative structure-reactivity and estimate the degree of dehalogenation of compounds, a number of available molecular descripors were correlated to the free energies of the reaction, the best correlation was obtained using the descriptors < 1 > energy of the heighest ocupied molecular orbital < 2 > molecular connectivity of the substrates.