Quantum chemistry calculation and experimental research on the component proportion of black disperse dye

Abstract

Black is a special color that has achromatic characteristics and shows a sought-after sense of mystery. Most of the black disperse dyes are compounded with multiple dyes. In this paper, a quantum chemical calculation method based on density functional theory and time-dependent density functional theory was proposed to predict the components’ proportion of black disperse dye. C.I. disperse blue 291, C.I. disperse red 73, and C.I. disperse orange 61 were selected as components of this black dye. After structure optimization and vertical excitation calculation of many other disperse dyes, and experimental tests of the maximum absorption wavelength of ultraviolet-visible, an equation between the calculated values and the experimental values was obtained by multiple regression analysis. This equation was used to correct the calculated spectrum of each target component. Then the combined spectrum of the three dyes was used to establish the prediction equation set, and the mixing proportion was calculated from this. Through verification of dyeing experiments and related tests, the new method in this study has a good result on the components’ proportion prediction of black disperse dye.