ELECTRONIC-STRUCTURE AND BIODEGRADABILITY OF AZO-DYES MOLECULE (I) - EFFECT OF THE CHARGE-DISTRIBUTION ON THE REDUCTION BREAKDOWN OF AZO-BOND

The electronic structure of a series of azo-dye molecules was calculat ed by MNDO method in this paper. It was found that the biodegradation of ate-bond was greatly affected by the symmetry of the charges distri bution in molecular structure in comparison with the anaerobic breakdo wn experimental results, then the electronic structure biodegradabilit y relationship was described by means of LUMOlp (lowest unoccupied mol ecular orbit with the characteristics of lone electron pair) and molec ular dipole moment.