Steric and electrostatic effects in dye-cellulose interactions by the MTD and CoMFA approaches

Area of Science:

• * Computational chemistry
• * Materials science
• * Dye chemistry

Background:

• * Understanding the relationship between molecular structure and dye affinity for cellulose is crucial for developing effective textile dyes.
• * Quantitative Structure-Activity Relationship (QSAR) studies are essential for predicting and optimizing dye performance.

Purpose of the Study:

• * To apply minimal steric difference (MTD) and comparative molecular field analysis (CoMFA) to various dye classes.
• * To correlate molecular structure with dye affinity for cellulose fibers.
• * To validate the predictive power of MTD and CoMFA in dye-fiber interactions.

Main Methods:

• * Application of minimal steric difference (MTD) analysis.
• * Utilization of comparative molecular field analysis (CoMFA).
• * Analysis of anthraquinone vat, monoazo, disazo, and disperse dyes.

Main Results:

• * MTD and CoMFA methods showed agreement in predicting favorable structural features for dyeing.
• * High statistical significance (r² and r²CV values) was achieved for MTD and CoMFA models across different dye series.
• * CoMFA fields were consistent with MTD attributions for attractive and repulsive interactions.

Conclusions:

• * Both MTD and CoMFA are effective tools for analyzing dye-fiber affinity.
• * Structural features of dye molecules significantly influence their adsorption onto cellulose fibers.
• * The study provides insights for designing novel dyes with improved cellulose affinity.