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Screening method of dye

A screening method and dye technology, applied in the field of dyes, can solve the problems of poor accuracy and universality, and achieve the effects of improving accuracy and universality, reducing time-consuming costs, and high accuracy

Active Publication Date: 2019-08-20
DONGHUA UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0005] The purpose of the present invention is to overcome the defects of poor accuracy and universality in the prior art, and provide a screening method for dyes based on computational chemistry methods with good accuracy and universality

Method used

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Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0044] The screening method of a kind of dye of the present invention, concrete steps are as follows:

[0045] (1) Predict the UV-visible absorption spectrum of the dye solution according to the dye structure, the basic steps are as follows figure 1 shown;

[0046] (1.1) Use 3D molecular drawing software to draw the molecular structure of reactive blue 49 to obtain three-dimensional coordinates;

[0047] (1.2) Import the file containing the three-dimensional coordinates of the reactive blue 49 molecule into the molecular dynamics simulation program Amber, and construct the topology and structure file of the dye molecule under the small organic molecule force field GAFF2;

[0048] (1.3) Use the structure file to construct the reactive blue 49 aqueous solution model, define the interaction of each molecule in the model according to the topological parameters, and then convert it into an operable file of the Gromacs program and use the periodic annealing method to obtain the rea...

Embodiment 2

[0057] The screening method of a kind of dye of the present invention, concrete steps are as follows:

[0058] (1) Predict the UV-Vis absorption spectrum of the dye solution according to the dye structure;

[0059] (1.1) Use 3D molecular drawing software to draw the molecular structure of Active Orange 5 to obtain three-dimensional coordinates;

[0060] (1.2) Import the file containing the three-dimensional coordinates of the reactive orange 5 molecule into the molecular dynamics simulation program Amber, and construct the topology and structure file of the dye molecule under the small organic molecule force field GAFF2;

[0061] (1.3) Use the structure file to construct the active orange 5 aqueous solution model, define the interaction of each molecule in the model according to the topological parameters, and then convert it into an operable file of the Gromacs program, and then use the periodic annealing method to obtain the active orange 5 molecule at 25 150 conformations ...

Embodiment 3

[0070] The screening method of a kind of dye of the present invention, concrete steps are as follows:

[0071] (1) Predict the UV-Vis absorption spectrum of the dye solution according to the dye structure;

[0072] (1.1) Use 3D molecular drawing software to draw the molecular structure of reactive blue 19 to obtain three-dimensional coordinates;

[0073] (1.2) Import the file containing the three-dimensional coordinates of the reactive blue 19 molecule into the molecular dynamics simulation program Amber, and construct the topology and structure file of the dye molecule under the small organic molecule force field GAFF2;

[0074](1.3) Use the structure file to construct the reactive blue 19 aqueous solution model, define the interaction of each molecule in the model according to the topological parameters, and then convert it into an operable file of the Gromacs program and use the periodic annealing method to obtain the reactive blue 19 molecule at 25 200 conformations in an...

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Abstract

The invention relates to a screening method of a dye. After a dye structure is designed, an ultraviolet-visible absorption spectrum of a dye solution is predicted, the color of the dye is determined accordingly, and the dye satisfying the requirements in color is screened; the prediction process is as follows: firstly, obtaining the conformation of dye molecules in the dye solution, then optimizing the conformation in a implicit solvent model by successively using a quantum chemistry program combined with a semi-experience level quantum chemistry method and a DFT-level quantum chemistry method, and finally drawing a conformation weight average spectrum according to a Boltzmann distribution ratio of the optimized conformation to obtain the ultraviolet-visible absorption spectrum; and a basis set cooperatively used with the DFT-level quantum chemistry method is a 3-zeta or 2-zeta plus diffused basis set. The screening method provided by the invention has good universality and is applicable to dyes of different structure types; and the accurate ultraviolet-visible absorption spectrum can be obtained to accurately reflect the characteristics of the dyes.

Description

technical field [0001] The invention belongs to the technical field of dyes, and relates to a screening method for dyes, in particular to a method for predicting the color of a dye and then screening it based on a computational chemistry method in the dye design process according to the structural design of the dye. Background technique [0002] Dyes refer to a class of organic compounds that can make other substances obtain bright and firm colors. They belong to fine chemicals and are mainly used in the textile printing and dyeing industry. Since most of the dyes used today are artificially synthesized, they are also called synthetic dyes. With the improvement of people's material living standards, people have put forward higher requirements for color, which also put forward higher requirements for the design and screening of dyes. At present, the screening of dyes is configured into a dye solution after the dye is synthesized, and the solution is tested to obtain its chro...

Claims

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Application Information

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IPC IPC(8): G01N21/31
CPCG01N21/314G01N2021/3155
Inventor 毛志平吴伟徐红王纯怡钟毅张琳萍王碧佳隋晓锋陈支泽冯雪凌
Owner DONGHUA UNIV
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