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RESEARCH PRODUCT
3 He NMR: from free gas to its encapsulation in fullerene
Leszek StobinskiMichał StachówTeobald KupkaJakub Kaminskýsubject
FullereneHelium atomDimerAb initiochemistry.chemical_elementGeneral ChemistryCarbon nanotubeMolecular physicslaw.inventionchemistry.chemical_compoundchemistryComputational chemistrylawPhysics::Atomic and Molecular ClustersGeneral Materials ScienceBenzeneBasis setHeliumdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-06-05 | Magnetic Resonance in Chemistry |