6533b873fe1ef96bd12d56c9
RESEARCH PRODUCT
From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures
Jakub KaminskýTeobald KupkaMichał StachówMarzena NieradkaLeszek StobinskiKlaudia Radula-janiksubject
Fullerene21Ne NMRDimerBiophysicschemistry.chemical_elementRing (chemistry)Molecular physicsDFTNeonchemistry.chemical_compoundComputational chemistrycarbazoleAtomPhysics::Atomic and Molecular ClustersPhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryMolecular Biologydispersion interactionsBasis (linear algebra)CarbazolefullerenesCondensed Matter PhysicschemistryDensity functional theorycyclacenesdescription
In this study, we outlined a pragmatic approach for structural studies leading to better understanding of polycarbon structures using 21Ne as a nuclear magnetic resonance (NMR) probe. 21Ne NMR parameters of a single neon atom and its dimer were predicted at the CCSD(T) level in combination with large basis sets. At a lower level of theory, an interaction of neon atom with 1,3-cyclopentadiene ring and with five- and six-membered rings in carbazole was studied using the restricted Hartree–Fock (RHF) and density functional theory (DFT) combined with smaller basis sets. The RHF and DFT modelling of neon interaction with nanosized objects were performed on cyclacenes and selected fullerenes.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-10-28 | Molecular Physics |