77Se Nuclear Magnetic Resonance: Experiments andIn SilicoApproaches

Abstract

77Se NMR signals are very sensitive to the chemical environment of the selenium atom. This explains the successful application of this spectroscopic technique in the numerous fields in which this chalcogen is involved, including organic catalysis and protein chemistry. The combination of the experiment with computational protocols is nowadays possible and provides important insight into the structural and mechanistic aspects of the studied systems. The basic fundamentals of 77Se NMR are presented here together with selected recent experimental as well as theoretical examples, highlighting advances and yet unsolved issues.

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

“…It is well known that NMR experiments are nowadays combined with accurate computational studies, which help to rationalise the physical chemistry of the problems. 78 In this context, to reach a better understanding of the solvent effect, the 77 Se shielding constants of diphenyl diselenide were computed via a density functional theory (DFT) protocol 79 in various solvents. The proper calculation of heavy atom chemical shifts is still a challenging task in modern computational chemistry.…”

Five Hypotheses on the Origins of Temperature Dependence of 77Se NMR Shifts in Diselenides

“…Selenium is most commonly studied for its role in human body functions and proteins, 1 however, there are numerous organic and inorganic chemistry methods that depend on the chemistry of selenium. 2,3 For example, some seleniumcontaining molecules are thermochromic, and recently the origin of this property in both diphenyl diselenide and ditelluride was studied determining both inter-and intramolecular factors playing a role. 4 Characterization of organoselenium compounds is facilitated by 77 Se nuclear magnetic resonance (NMR).…”