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3 He NMR: from free gas to its encapsulation in fullerene
Author(s) -
Kupka Teobald,
Stachów Michał,
Stobiński Leszek,
Kaminský Jakub
Publication year - 2013
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.3972
Subject(s) - chemistry , fullerene , helium , dimer , helium atom , basis set , endohedral fullerene , atomic physics , computational chemistry , density functional theory , physics , organic chemistry
The 3 He 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 3 He nuclear magnetic shieldings in the complete basis set limit using a two‐parameter fit was established. Theoretical 3 He 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. 3 He nuclear magnetic shieldings of single helium atom approaching various points of benzene ring were tested, and an impact of 3 He confinement within fullerene cages of different size on the 3 He chemical shift was determined. Copyright © 2013 John Wiley & Sons, Ltd.