Journal Highlight: 3He NMR: from free gas to its encapsulation in fullerene

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³He NMR: from free gas to its encapsulation in fullerene

Magnetic Resonance in Chemistry, 2013, 51, 463-468
Teobald Kupka, Michał Stachów, Leszek Stobiński, Jakub Kaminský

Abstract: The ³He nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@C_n), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of ³He nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical ³He results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. ³He nuclear magnetic shieldings of single helium atom approaching various points of benzene ring were tested, and an impact of ³He confinement within fullerene cages of different size on the ³He chemical shift was determined.

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