Optimization of Component Proportions in Ultra Black Dispersed Dye Composition and Application of Quantum Chemical Calculation in Performance Prediction of Disperse Dyes

Black dispersed dye is a type of dye used in textile dyeing that consumes a large amount. It is composed of dispersed dye components with different structures combined in a certain proportion and occupies a high proportion in the development of new dispersed dye varieties. The chemical structure and mixing ratio of each component directly affect the color performance of the black dispersed dye composition. This chapter explores the influence of the chemical structure and mixing ratio of each component in the black dispersed dye composition on the color performance of the black dispersed dye composition. In recent years, the continuous improvement of new technologies, including quantum chemistry theory, has provided an intuitive quantitative approach for the study of the correlation between the structure and properties of dispersed dyes. This chapter studied the molecular conformation, HOMO-LUMO energy levels, UV-Vis absorption spectra, and maximum absorption wavelength of experimental dispersed dyes using the optimized DFT/TD-DFT calculation method. The results indicate that the type, quantity, and position of halogen substituent groups have a significant impact on the excited state orbitals, energy gaps, and spectral properties of dispersed dye molecules. A prediction and optimization model for the maximum absorption wavelength of dispersed dyes was established through quantum chemical calculations of dispersed dye molecules and multivariate fitting regression of experimental data. This model has good consistency in predicting the maximum absorption wavelength of dispersed dyes in monoazo orange systems. Research has shown that optimal quantum chemical density functional theory can provide better technical support for the molecular design and innovative research of new dispersed dyes.