SENSITIVITY OF <sup>3</sup>He NMR PARAMETERS TO THE PROXIMITY OF HETEROCYCLIC RINGS. THE HELIUM–FURAN DIMER
DOI:
https://doi.org/10.1007/1466Ключевые слова:
fura, 3He NMR, molecular modelingАннотация
The potential of NMR technique in probing the interaction between a noble gas atom (used as a spectroscopic probe) and five-membered heterocyclic systems was theoretically studied. Selected 3He NMR parameters of free noble gas atom and its dimer were calculated using density functional theory with three functionals (M06-2X, CAM-B3LYP, and APFD), combined with dedicated polarization-consistent basis sets, and critically
compared with theoretical high level calculations from the literature. The change of isotropic nuclear magnetic shielding of free noble gas atom in the presence of furan (3He placed above
the middle of the ring and used as NMR probe) increased with its proximity to the heterocyclic ring.
How to Cite
Nieradka, M. Chem. Heterocycl. Compd. 2014, 50, 421. [Khim. Geterotsikl. Soedin. 2014, 459.]
For this article in the English edition see DOI 10.1007/s10593-014-1490-7
