Application of the MTD-PLS Method to Heterocyclic Dye-Cellulose Interactions

摘要

The minimal topologic difference method in a projection in latent structures variant procedure was applied to a series of heterocyclic monoazo dyes of the type: R-C_6H_4-N = N-Y (R = benzothiazole, benzimidazole, N-contairting aromatic pentacycles; Y = y acid, H acid, chromotropic acid, R acid). A statistically excellent model was obtained: R_X~2 = 0.625, R_Y~2 = 0.940, Q~2 = 0.822. The analysis of this model reveals the nature of dye-fiber interactions, which determine the dye affinity. Hydrophobic character in the R group and H-bond donor groups in a specific Y substitution position augment the dye affinity for cellulose. An increase of the polar nature of atoms in R depletes the affinity. Also some lateral substituents belonging to the Y coupling components suffer steric hindrance, and their presence is detrimental for the affinity.