title: 3He NMR: from free gas to its encapsulation in fullerene.
abstract: The (3)He nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@Cn), 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.
authors.affiliation: Faculty of Chemistry, University of Opole, 48, Oleska Street, 45-052, Opole, Poland.
authors.forename: Teobald
authors.initials: T
authors.lastname: Kupka
authors.forename: Michał
authors.initials: M
authors.lastname: Stachów
authors.forename: Leszek
authors.initials: L
authors.lastname: Stobiński
authors.forename: Jakub
authors.initials: J
authors.lastname: Kaminský
mesh_terms: D001554:Benzene / Q000737:chemistry; D037741:Fullerenes / Q000737:chemistry*; D006371:Helium / Q000737:chemistry*; D007554:Isotopes / Q000737:chemistry; D060526:Magnetic Fields; D009682:Magnetic Resonance Spectroscopy; D037742:Nanotubes, Carbon / Q000737:chemistry; D011789:Quantum Theory
chemical_list: D037741:Fullerenes; D007554:Isotopes; D037742:Nanotubes, Carbon; D006371:Helium; D001554:Benzene
keywords: 3He NMR; GIAO; SWCNT; ab initio; fullerene; molecular modeling