Conformation-Restricted Partially and Fully Fused BODIPY Dimers as Highly Stable Near-Infrared Fluorescent Dyes

A set of highly stable conformation-restricted partially and fully fused BODIPY dimers (α,β-cyclohexadiene-fused and α,β-benzene-fused dimers) were synthesized from a one-pot condensation of 2-formylpyrroles with α,β-cyclohexadiene-fused bipyrrole 3. Effective expansion of π-conjugation over these fused BODIPY dimers was observed by X-ray analysis, density functional theory (DFT) calculations, and electrochemical and optical measurements, as demonstrated by their strong absorption and emissions in the near-infrared (NIR) range (650 to 820 nm).

本数据集包含一系列高度稳定的构象受限型部分稠合与全稠合氟化硼二吡咯（BODIPY）二聚体，涵盖α,β-环己二烯稠合型与α,β-苯稠合型二聚体。该系列化合物通过2-甲酰基吡咯与α,β-环己二烯稠合联吡咯3的一锅法缩合反应制备得到。经X射线衍射分析、密度泛函理论（DFT）计算以及电化学与光学测试证实，此类稠合BODIPY二聚体可实现有效的π共轭拓展，其在近红外（NIR）区间（650至820 nm）展现出强吸收与发射特性。