0000000000605336

AUTHOR

Marzena Jankowska

showing 3 related works from this author

DFT studies on armchair (5, 5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attac…

2015

Abstract Density functional theory (DFT) studies on adsorption of several gaseous homo- and hetero-diatomic molecules (AB) including H2, O2, N2, NO and CO on external surface of H-capped pristine armchair (5, 5) single-walled carbon nanotube (SWCNT) were conducted. Structures of C70H10 and the corresponding C70H10–AB adducts were fully optimized at the B3LYP/6-311G* level of theory. Calculated HOMO/LUMO energy gaps (Eg), 13C NMR chemical shifts and IR/Raman parameters were analyzed and critically compared with available experimental data. Significant changes of carbon NMR atom chemical shifts (up to −100 ppm) and shielding anisotropies (up to −180 ppm) at sites of addition were observed. Fu…

Models MolecularNanotubeMaterials scienceMagnetic Resonance SpectroscopyIR/RamanMolecular ConformationElectrons02 engineering and technologyCarbon nanotube010402 general chemistrySpectrum Analysis Raman01 natural scienceslaw.inventionsymbols.namesakeComputational chemistrylawSpectroscopy Fourier Transform InfraredMaterials ChemistryMoleculeDFT and GIAO NMRHOMO/LUMO gapPhysical and Theoretical ChemistryHOMO/LUMOSpectroscopyNanotubes CarbonChemical shiftsingle-walled karbon nanotube (SWCNT)Carbon-13 NMR021001 nanoscience & nanotechnologyComputer Graphics and Computer-Aided Design0104 chemical sciencessymbolsPhysical chemistryQuantum TheoryThermodynamicsDensity functional theory0210 nano-technologyRaman spectroscopyabsorptionJournal of Molecular Graphics and Modelling
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On novel magnetic probe for fullerene characterization: Theoretical studies on NMR parameters of free and confined in fullerenes HD and H2 molecules

2015

Chemical characterization and separation of individual fullerenes from a raw reaction mixture need new and efficient tools, including rapid spectroscopic techniques. Recent "molecular surgery" synthesis of endohedral complexes of fullerenes with selected atoms and small molecules has opened a new path for experimental and theoretical studies on structural and spectroscopic properties of these molecular systems. Among them are fullerenes with molecular hydrogen confined within a nanoscale cavity. In this work we report on quantum-chemical prediction of nuclear magnetic shielding (and chemical shift) and indirect spin-spin coupling constant in free HD and H2 molecules, as well as models of co…

Models MolecularMagnetic Resonance SpectroscopyFullereneHydrogenchemistry.chemical_element010402 general chemistry01 natural sciencesDFTComputational chemistryHD molecule0103 physical sciencesPhysics::Atomic and Molecular ClustersMaterials ChemistryMoleculeCCSD(T)Physical and Theoretical ChemistrySpectroscopyCoupling constant010304 chemical physicsfullereneBenzeneNuclear magnetic resonance spectroscopyComputer Graphics and Computer-Aided DesignSmall molecule0104 chemical sciencesCoupled clusterModels ChemicalchemistryChemical physicsconstansAnisotropyQuantum TheoryDensity functional theoryFullerenesindirect nuclear spin–spin couplingHydrogenJournal of Molecular Graphics and Modelling
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Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble …

2015

Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles …

010304 chemical physicsElectronic correlationChemical shiftNuclear TheoryKryptonchemistry.chemical_elementGeneral Chemistry010402 general chemistry01 natural sciences0104 chemical sciencesComputational Mathematicssymbols.namesakeNeonCoupled clusterchemistry0103 physical sciencesPhysics::Atomic and Molecular ClusterssymbolsDensity functional theoryAtomic physicsHamiltonian (quantum mechanics)Basis setJournal of Computational Chemistry
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