This paper presents quantitative structure-activity relationship (QSAR) models for a series of 21 heterocyclic monoazo dyes applied on cellulose fiber by comparative molecular field analysis. The electronic and structural properties of these dyes were calculated by the semiempirical PM3 method; the results indicate the predominance of electrostatic interactions in dye-cellulose binding. The dominant contribution of the LUMO orbital molecular energy, used as descriptor, can be explained by the contribution to the solvation of the dye molecules.
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