Research Data Package: Multifunctional D-A Luminophores based on Acenaphtopyrido[2,3-b]pyrazine Core - Complete Experimental and Computational Data

This comprehensive research data package contains all experimental and computational data supporting the study "Multifunctional properties of D–A luminophores based on acenaphtopyrido[2,3-b]pyrazine core: photophysics, photochemistry, and efficient solution-processed OLEDs" published in Journal of Materials Chemistry C (2023, DOI: 10.1039/d3tc02860g). The package includes complete datasets for 8 novel donor-acceptor compounds exhibiting remarkable multifunctional properties: thermally activated delayed fluorescence (TADF), room-temperature phosphorescence (RTP), and aggregation-induced emission (AIE). Key achievements include OLED external quantum efficiencies up to 15.3% in solution-processed devices and singlet oxygen generation quantum yields up to 48% for photodynamic therapy applications. Data categories include: • Synthesis and characterization (NMR, TGA, protocols) • Photophysical properties (solution and solid-state studies, time-resolved spectroscopy, AIE studies, singlet oxygen generation) • Electrochemical analysis (cyclic voltammetry, HOMO/LUMO energies) • OLED device performance (fabrication protocols, efficiency data, chromaticity coordinates) • Computational chemistry (DFT optimized geometries, TD-DFT excited state calculations) • Published manuscript and supplementary information All data are provided in open formats (CSV, TXT, XYZ, PDF) with comprehensive documentation, detailed experimental protocols, and examples for data reuse. The dataset demonstrates best practices in FAIR data management and serves as a valuable resource for researchers in organic electronics, photophysics, materials design, and photodynamic therapy. Total: 48+ files (~8.2 MB) covering complete research cycle from synthesis to applications.本综合研究数据包包含支撑发表于《Journal of Materials Chemistry C》（2023年，DOI: 10.1039/d3tc02860g）的研究论文《基于苊并吡啶并[2,3-b]吡嗪核的给体-受体（donor-acceptor）型发光体的多功能特性：光物理、光化学与高效溶液加工型有机发光二极管》的全部实验与计算数据。本数据包包含8种新型给体-受体型发光体的完整数据集，这类化合物展现出优异的多功能特性：热激活延迟荧光（thermally activated delayed fluorescence, TADF）、室温磷光（room-temperature phosphorescence, RTP）以及聚集诱导发射（aggregation-induced emission, AIE）。本研究的关键成果包括：溶液加工型有机发光二极管（organic light-emitting diode, OLED）的外量子效率可达15.3%，以及可用于光动力治疗的单线态氧生成量子产率最高达48%。数据类别涵盖：• 合成与表征（核磁共振波谱（nuclear magnetic resonance, NMR）、热重分析（thermogravimetric analysis, TGA）、实验方案）• 光物理特性（溶液与固态研究、时间分辨光谱、聚集诱导发射研究、单线态氧生成特性）• 电化学分析（循环伏安法、最高占据分子轨道（highest occupied molecular orbital, HOMO）/最低未占据分子轨道（lowest unoccupied molecular orbital, LUMO）能级）• 有机发光二极管（OLED）器件性能（制备方案、效率数据、色度坐标）• 计算化学（密度泛函理论（density functional theory, DFT）优化几何结构、含时密度泛函理论（time-dependent density functional theory, TD-DFT）激发态计算）• 已发表论文及补充材料所有数据均采用开放格式（CSV、TXT、XYZ、PDF）提供，附带完整文档、详细实验方案以及数据复用示例。该数据集践行了FAIR数据管理（FAIR data management）的最佳实践，可为有机电子学、光物理、材料设计以及光动力治疗领域的研究人员提供宝贵的参考资源。本数据集总计包含48个以上文件，总大小约8.2 MB，覆盖从合成到应用的完整研究周期。