화학공학소재연구정보센터
Chemical Physics Letters, Vol.538, 29-34, 2012
Does hydrogen bonding to xenon affect its Xe-129 NMR chemical shift? Computational study on selected Bronsted acid-xenon complexes
H-bonding-like interactions between Xe and twelve A-H acids is examined by analysis of calculated A-H...Xe geometry and the Xe-129 shielding. It was shown that delta(Xe-129) is proportional to the Xe-129 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 delta(Xe-129) increases and decreases with PA, respectively. The highest contribution to the delta(Xe-129) 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. (C) 2012 Elsevier B.V. All rights reserved.