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Tuning the Photophysical Properties of anti-B18H22: Efficient Intersystem Crossing between Excited Singlet and Triplet States in New 4,4′-(HS)2-anti-B18H20.

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journal contribution
posted on 19.08.2013, 00:00 by Vicenta Saurí, Josep M. Oliva, Drahomír Hnyk, Jonathan Bould, Jakub Braborec, Manuela Merchán, Pavel Kubát, Ivana Císařová, Kamil Lang, Michael G. S. Londesborough
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(1Δg) 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.