量子化学研究旨在模拟高效氮杂 BODIPY NIR 染料：分子和电子结构、吸收和发射光谱。
Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra.
机构信息
Department of Nanomaterials and Ceramic Technology, Ivanovo State University of Chemistry and Technology, Sheremetevsky av., 7, 153000 Ivanovo, Russia.
Department of Inorganic Chemistry, Ivanovo State University of Chemistry and Technology, Sheremetevsky av., 7, 153000 Ivanovo, Russia.
出版信息
Molecules. 2020 Nov 17;25(22):5361. doi: 10.3390/molecules25225361.
A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following substituents into the dipyrrin core; phenyl, 2-thiophenyl, 2-furanyl, 3-pyridinyl, 4-pyridinyl, 2-pyridinyl, and ethyl groups. The ground-state geometries of the unsubstituted Aza-BODIPY and 27 derivatives were computed at the PBE/6-31G(d) and CAM-B3LYP/6-31+G(d,p) levels of theory. The time-dependent density-functional theory (TDDFT) together with FC vibronic couplings was used to investigate their absorption and emission spectra.
对引入一个或多个取代基的氮杂 BODIPY 及其衍生物的分子结构进行了综合研究。我们考虑了在未取代的氮杂 BODIPY 中引入以下取代基时，电子和几何结构特征的变化：二吡咯核心中的苯基、2-噻吩基、2-呋喃基、3-吡啶基、4-吡啶基、2-吡啶基和乙基。在 PBE/6-31G(d)和 CAM-B3LYP/6-31+G(d,p)理论水平下计算了未取代的 Aza-BODIPY 和 27 种衍生物的基态几何形状。采用含时密度泛函理论（TDDFT）与 FC 振动耦合相结合的方法研究了它们的吸收和发射光谱。
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