0597755 - ÚACH 2025 RIV US eng J - Journal Article
Bould, Jonathan - Londesborough, Michael Geoffrey Stephen - Tok, Oleg L.
Experimental and Computational 77Se NMR Spectroscopic Study on Selenaborane Cluster Compounds.
Inorganic Chemistry. Roč. 63, č. 35 (2024), s. 16186-16193. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR(CZ) GA23-07563S
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388980
Keywords : Anions * Boron * Cluster Chemistry * Nuclear Magnetic Resonance Spectroscopy * Selenium
OECD category: Inorganic and nuclear chemistry
Impact factor: 4.3, year: 2023 ; AIS: 0.692, rok: 2023
Method of publishing: Open access
DOI: https://doi.org/10.1021/acs.inorgchem.4c01890

Calculated and measured 77Se nuclear magnetic resonance (NMR) chemical shift data on a diverse collection of 13 selenaborane cluster compounds, containing a total of 19 selenium centers, reveals a correlation between chemical shifts and the intracluster coordination of selenium atoms within their borane frameworks. A plot of the measured against calculated 77Se NMR chemical shifts shows an approximately linear relationship that can serve as a predictive tool in assessing the chemical shift range in which a selenium vertex from a particular compound might be expected to be found, thereby reducing expensive experimental time. Furthermore, the relative chemical shifts between selenium vertices in clusters containing more than one selenium atom are consistent across the range, thus allowing the assignment of the selenium resonances with a high degree of confidence even in relatively low-level density functional theory calculations. A new macropolyhedral 20-vertex selenaborane Se2B18H20 (A) is also reported.
Permanent Link: https://hdl.handle.net/11104/0355689