Institute of Inorganic Chemistry of the AS CR, v.v.i., 250 68 Husinec-Řež, Czech Republic.
Inorg Chem. 2013 Aug 19;52(16):9266-74. doi: 10.1021/ic4004559. Epub 2013 Jul 26.
The tuning of the photophysical properties of the highly fluorescent boron hydride cluster anti-B18H22 (1), by straightforward chemical substitution to produce 4,4'-(HS)2-anti-B18H20 (2), facilitates intersystem crossing from excited singlet states to a triplet manifold. This subsequently enhances O2((1)Δg) singlet oxygen production from a quantum yield of ΦΔ ∼ 0.008 in 1 to 0.59 in 2. This paper describes the synthesis and full structural characterization of the new compound 4,4'-(HS)2-anti-B18H20 (2) and uses UV-vis spectroscopy coupled with density functional theory (DFT) and ab initio computational studies to delineate and explain its photophysical properties.
硼氢簇反-B18H22（1）的光物理性质通过简单的化学取代进行调节，生成 4,4'-(HS)2-反-B18H20（2），从而促进了从激发单线态到三重态的系间窜越。这继而增强了 O2((1)Δg)单线态氧的产生，量子产率从 1 中的 ΦΔ ∼ 0.008 提高到 2 中的 0.59。本文描述了新化合物 4,4'-(HS)2-反-B18H20（2）的合成和全结构表征，并使用紫外可见光谱结合密度泛函理论（DFT）和从头算计算研究来描绘和解释其光物理性质。
