Design and Synthesis of Red-Absorbing Fluoran Leuco Dyes Supported by Computational Screening.

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 protocol consists of a combinatorial generation of the molecular structures of possible LD candidates, followed by simulations of their optimized molecular geometries, with their UV-Vis spectra as the main figure of merit. In the present application of the simulation protocol, more than

SUBMITTER: Fonseca Deichmann VA 

PROVIDER: S-EPMC11325520 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature