title: Tuning the photophysical properties of anti-B18H22: efficient intersystem crossing between excited singlet and triplet states in new 4,4'-(HS)2-anti-B18H20.
abstract: 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.
authors.affiliation: Institute of Inorganic Chemistry of the AS CR, v.v.i., 250 68 Husinec-Řež, Czech Republic.
authors.forename: Vicenta
authors.initials: V
authors.lastname: Saurí
authors.forename: Josep M
authors.initials: JM
authors.lastname: Oliva
authors.forename: Drahomír
authors.initials: D
authors.lastname: Hnyk
authors.forename: Jonathan
authors.initials: J
authors.lastname: Bould
authors.forename: Jakub
authors.initials: J
authors.lastname: Braborec
authors.forename: Manuela
authors.initials: M
authors.lastname: Merchán
authors.forename: Pavel
authors.initials: P
authors.lastname: Kubát
authors.forename: Ivana
authors.initials: I
authors.lastname: Císařová
authors.forename: Kamil
authors.initials: K
authors.lastname: Lang
authors.forename: Michael G S
authors.initials: MG
authors.lastname: Londesborough