Unveiling the electronic structure peculiarities of phosphine selenides as NMR probes for non-covalent interactions: an experimental and theoretical study.

In this work, R 3 PSe (R = Me, Et, n -Bu, t -Bu and Ph) were studied experimentally using NMR spectroscopy in solution and the solid-state in combinaton with quantum chemical methods. The study shows that the NMR parameters of these phosphine selenides, such as δ P, δ Se, and 1 J PSe , are sensitive to subtle changes in the electronic environment of the P and Se atoms. Consequently, phosphine selenides R 3 PSe can serve as promising spectral probes for the detection and quantitative investigation of various non-covalent interactions. Additionally, the variations of R in phosphine selenides influence the observed NMR spectral parameters, primarily through effects such as π-backdonation and hyperconjugation, which have been observed experimentally and confirmed theoretically.