Does hydrogen bonding to xenon affect its 129Xe NMR chemical shift? Computational study on selected Brønsted acid–xenon complexes

Abstract

H-bonding-like interactions between Xe and twelve A–H acids is examined by analysis of calculated A–H⋯Xe geometry and the 129Xe shielding. It was shown that δ(129Xe) is proportional to the 129Xe shielding anisotropy in most cases, generally increases with the A–H proton deshielding and depends on the A–H acidity (PA) on two ways: for stronger and weaker acids δ(129Xe) increases and decreases with PA, respectively. The highest contribution to the δ(129Xe) tensor variations comes from its principal components perpendicular to the H⋯Xe bond. These components are also sensitive on side interactions in non-linear dimers.