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 77Se NMR chemical shift. Thus, 77Se 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 77Se chemical shift. Finally, a computational study was performed to rationalize the 77Se NMR chemical shift behavior and to highlight the limits of standard approaches.