6533b852fe1ef96bd12aa571
RESEARCH PRODUCT
Noble Gases as Magnetic Probes in Fullerene Chemistry
subject
noble gasmagnetic probeab initiomolecular modelingfullereneGIAOnuclear shieldingchemical shiftDFTNMRdescription
Since the early 1990s of the previous century, the use of magnetic active noble gas atom to indirectly probe the size and symmetry of fullerene cage has been reviewed. Molecular modeling of nuclear shielding (and chemical shift) using gauge-including atomic orbital (GIAO) approach at several levels of theory, including Hartree–Fock (HF), density functional theory (DFT), and coupled cluster (CC), is discussed. The advantage of using GIAO calculation to predict and closely reproduce experimental 3He and 129Xe NMR spectra is shown.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-01-01 |