Solvent effect on the ⁷⁷Se NMR chemical shifts of diphenyl diselenides

In this work, we have prepared some common diphenyl diselenide compounds and evaluated the solvent effect on the Se-77 NMR chemical shift. Thus, Se-77 NMR spectra of diphenyl diselenides containing electron-withdrawing or electron-donating groups were recorded in eight different deuterated solvents with distinct polarities. The effects of temperature and concentration were also assessed and were found to play a minor role in the precise values of Se-77 chemical shift. Finally, a computational study was performed to rationalize the Se-77 NMR chemical shift behavior and to highlight the limits of standard approaches.