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.
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