Abstract
Five potentially environmentally friendly and light-stable hemicyanine dyes were designed based on integrated consideration of photo, environmental, and computational chemistry as well as textile applications. Two of them were synthesized and applied in dyeing polyacrylonitrile (PAN), cotton, and nylon fabrics, and demonstrated the desired properties speculated by the programs. The computer-assisted analytical processes includes estimation of the maximum absorption and emission wavelengths, aquatic environmental toxicity, affinity to fibers, and photo-stability. This procedure could effectively narrow down discovery of new potential dye structures, greatly reduce and prevent complex and expensive preparation processes, and significantly improve the development efficiency of novel environmentally friendly dyes.
Highlights
Fluorescent dyes, an important kind of functional dyes, have been used in many fields such as solar cells [1,2], biological imaging [3,4], probes [5,6], and optical nanoscopy [7,8]
Taking compound Z1 (Figure 1a,b) as an example, it possesses perfect chemical structural features and great fluorescence properties (Figure 1c), emitting yellow–red fluorescence [15,16,17,18], but the light reflectivity of polyacrylonitrile (PAN) fabric dyed by the compound Z1 decreased greatly when it was exposed to the light for 5 h
There are some different ways to improve the photo-stability of the dyes, for example improving the photo-stability of dyes using TiO2 [19], while computational chemistry could estimate behaviors of dyes under light according to quantum chemistry, which could provide theoretical speculations of photo-chemical/light fastness of the dyes [20,21,22,23,24,25]
Summary
Fluorescent dyes, an important kind of functional dyes, have been used in many fields such as solar cells [1,2], biological imaging [3,4], probes [5,6], and optical nanoscopy [7,8]. Taking compound Z1 (Figure 1a,b) as an example, it possesses perfect chemical structural features and great fluorescence properties (Figure 1c), emitting yellow–red fluorescence [15,16,17,18], but the light reflectivity of polyacrylonitrile (PAN) fabric dyed by the compound Z1 decreased greatly when it was exposed to the light for 5 h (see Figure 1d). It was hardly used in dyeing fabrics. Different to the carboxyl group, the sulfonic acid group (see compounds A2, A3, and A4 in Figure S1 and Table 1) decreases the toxicity of the chemicals on any positions
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