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RESEARCH PRODUCT
An ab initio study of the relation between NMR chemical shifts and solid-state structures: hexabenzocoronene derivatives
Christian Ochsenfeldsubject
Carbon-13 NMR satelliteChemical shiftIntermolecular forceAb initioGeneral Physics and AstronomyNuclear magnetic resonance spectroscopyNMR spectra databaseCrystallographychemistry.chemical_compoundHexabenzocoronenechemistryPhysics::Atomic and Molecular ClustersMagic angle spinningCondensed Matter::Strongly Correlated ElectronsPhysical and Theoretical Chemistrydescription
The assignment of solid-state NMR spectra is studied by the use of model systems computed with ab initio methods. The investigated system is a hexabenzocoronene derivative, for which a T-like arrangement of dimer units is found in the solid-state structure. Here, a tetramer model is required to explain the intermolecular interactions influencing the spectrum, whereas a dimer model is found to be inadequate. For the tetramer model, agreement of the computed NMR spectrum with the experimental solid-state magic angle spinning MAS-NMR data is observed. This study implies that the combination of experimental NMR data with quantum chemical calculations can be employed as a useful tool in determining the structure of solid-state systems in general, especially where other experimental techniques, such as single crystal X-ray diffraction, fail.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-01-01 | Physical Chemistry Chemical Physics |