Cron Remy R, South Jordan, Fortenberry Ryan C
Department of Biochemistry and Molecular Genetics, University of Alabama-Birmingham, Birmingham, AL 35294, USA.
Department of Chemistry & Biochemistry, University of Mississippi, University, MS 38677, USA.
Molecules. 2024 Dec 12;29(24):5860. doi: 10.3390/molecules29245860.
Molecular dyes containing carbazole-based π bridges and/or julolidine-based donors should be promising molecules for intense SWIR emission with potential application to molecular bioimaging. This study stochastically analyzes the combinations of more than 250 organic dyes constructed within the D-π-D (or equivalently D-B-D) motif. These dyes are built from 22 donors (D) and 14 π bridges (B) and are computationally examined using density functional theory (DFT). The DFT computations provide optimized geometries from which the excited state transition wavelengths and associated oscillator strengths and orbital overlaps are computed. While absorption is used as a stand-in for emission, the longer the absorption wavelength, the longer the emission should be as well for molecules of this type. Nearly 100 novel dyes reported in this work have electronic absorptions at or beyond 1200 nm, opening the possibility for future synthesis and experimental characterization of new molecular dyes with promising properties for bioimaging.
含有咔唑基π桥和/或基于久洛定的供体的分子染料应该是用于强短波红外发射的有前景的分子，具有分子生物成像的潜在应用。本研究随机分析了在D-π-D（或等效的D-B-D）结构内构建的250多种有机染料的组合。这些染料由22种供体（D）和14种π桥（B）构成，并使用密度泛函理论（DFT）进行计算研究。DFT计算提供了优化的几何结构，据此计算激发态跃迁波长以及相关的振子强度和轨道重叠。虽然吸收被用作发射的替代指标，但对于这类分子，吸收波长越长，发射波长也应该越长。这项工作中报道的近100种新型染料在1200nm及以上具有电子吸收，为未来合成和实验表征具有生物成像前景特性的新分子染料开辟了可能性。
