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

0397156 - ÚACH 2014 RIV US eng J - Článek v odborném periodiku
Sauri, V. - Oliva, J. M. - Hnyk, Drahomír - Bould, Jonathan - Braborec, Jakub - Merchan, M. - Kubát, Pavel - Císařová, I. - Lang, Kamil - Londesborough, Michael Geoffrey Stephen
Tuning the Photophysical Properties of anti-B18H22: Efficient Intersystem Crossing between Excited Singlet and Triplet States in New 4,4 '-(HS)(2)-anti-B18H20.
Inorganic Chemistry. Roč. 52, č. 16 (2013), s. 9266-9274. ISSN 0020-1669. E-ISSN 1520-510X
Grant CEP: GA ČR(CZ) GAP207/11/1577; GA ČR GAP208/10/1678
Institucionální podpora: RVO:61388980 ; RVO:61388955
Klíčová slova: CONTAINING CLUSTER CHEMISTRY * 2ND-ORDER PERTURBATION-THEORY * MOLECULAR-OXYGEN
Kód oboru RIV: CA - Anorganická chemie; CF - Fyzikální chemie a teoretická chemie (UFCH-W)
Impakt faktor: 4.794, rok: 2013

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 O-2((1)Delta(g)) singlet oxygen production from a quantum yield of Phi(Delta) similar to 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.
Trvalý link: http://hdl.handle.net/11104/0224789