Design and Synthesis of Red-Absorbing Fluoran Leuco Dyes Supported by Computational Screening
Vitor Angelo Fonseca Deichmann,
Dennis Chercka,
David Danner
et al.
Abstract:We report here on the design and synthesis of red-absorbing fluoran leuco dyes (LD). An essential part of the present dye development process is a computational screening of the candidate molecules, which allows for both time-efficient and accurate in silico characterization of the dyes. We focus our study here on the robust benzo[a]fluoran scaffold frequently used in leuco dyes. For the computational screening of LD candidates, an automated DFT-based simulation protocol has been developed and applied. The pro… Show more
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