Experimental and Computational 77Se NMR Spectroscopic Study on Selenaborane Cluster Compounds

The study investigates the correlation between calculated and measured 77Se NMR chemical shifts in various selenaborane cluster compounds, showing that low-level quantum chemical calculations can reliably predict these shifts. This predictive ability helps in understanding the molecular structure of selenaboranes and efficiently locating 77Se resonances in experimental data. The findings highlight how accurate prediction of chemical shifts aids in interpreting spectra and identifying structural motifs within complex compounds.

https://pubs.acs.org/doi/10.1021/acs.inorgchem.4c01890?pci=CACSR000001789673&utm_source=eloqua&utm_medium=email&utm_campaign=IC001_ST0001D_T002205_AMPD_v2.0_inocaj_2024-09-20_9790_25435?elqTrackId=2BB1C8F11B92A5BAB42364000289F9D8