文献类型：期刊文献

英文题名：Color Characterization of Dispersed Dyes Based on Quantum Chemistry Calculations

作者：Xue, Xuekun[1];Liu, Yue[1,2]

机构：[1]Shaoxing Univ, Coll Text Sci & Engn, Shaoxing 312000, Zhejiang, Peoples R China;[2]Shaoxing Univ, Key Lab Clean Dyeing & Finishing Technol Zhejiang, Shaoxing 312000, Zhejiang, Peoples R China

年份：2025

卷号：2025

期号：1

外文期刊名：JOURNAL OF CHEMISTRY

收录：SCI-EXPANDED(收录号：WOS:001567007900001)、、Scopus(收录号：2-s2.0-105015569837)、WOS

语种：英文

外文关键词：color space; density functional theory; disperse dyes; quantum chemistry; UV-vis spectroscopy

外文摘要：The UV-visible absorption spectra of disperse dyes are intrinsically dependent on their chemical structure, a critical determinant of the dyes' color performance. An investigation into the correlation between molecular structure and color in disperse dyes was undertaken, grounded in the principles of quantum chemistry pertaining to material light absorption. Quantum chemistry computational tools and auxiliary software were employed to delineate the correlation between the structure and color properties of monoazo orange disperse dyes. Initial molecular conformations of three disperse dye molecules were generated via Confab and subsequently optimized utilizing the GFN2-xTB framework. The quantum chemical density functional theory framework was employed to compute and refine the lowest energy conformations alongside thermal free energy corrections. Single-point energies of each conformation at 298.15 K were ascertained employing the M06-2X/def2-TZVPP approach, with those conformations possessing a Boltzmann distribution ratio of at least 5% selected for subsequent excited-state calculations via diverse functionals. Comparative analysis of these computational data with experimental UV-vis spectra facilitated the elucidation of X, Y, and Z coordinates in the CIE1931 XYZ color space and L, a, and b values in the CIE 1976 Lab & lowast; color space. Recent studies demonstrate that employing an optimized quantum chemical computational approach enables accurate prediction of the chromatic properties of disperse dyes. For example, the chromatic deviation between BMK functional predictions and experimental data for DO44 is as low as 0.815 and remains below 2.5 for all other dyes, underscoring the model's robustness and predictive consistency. This computational framework provides a valuable predictive tool for accurately characterizing the optical behavior of experimental disperse dyes.