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

Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Kaminský, Jakub

doi:10.1016/j.jmgm.2014.11.006

Cited by 12 publications

(3 citation statements)

References 48 publications

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“…We have previously shown that molecular properties, such as NMR chemical shifts, IR, and Raman spectra of large nanocarbon structures, can be successfully predicted theoretically. − Relativistic calculations of NMR properties were carried out using the ADF program. − The Spin–orbit Zeroth-Order Regular Approximation (SO-ZORA) as well as the spin-free scalar ZORA approach − were compared in the calculations of the 13 C nuclear magnetic shielding constants. Adapted PBE0 functional with 40% of Hartree–Fock exact-exchange admixture, referred to as PBE40 through the manuscript, was used.…”

Section: Methodsmentioning

confidence: 99%

Properties of the Only Thorium Fullerene, Th@C₈₄, Uncovered

et al. 2017

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Only a single thorium fullerene, Th@C, has been reported to date (Akiyama, K.; et al. J. Nucl. Radiochem. Sci. 2002, 3, 151-154). Although the system was characterized by UV-vis and XANES (X-ray absorption near edge structure) spectra, its structure and properties remain unknown. In this work we used the density functional calculations to identify molecular and electronic structure of the Th@C. Series of molecular structures satisfying the ThC stoichiometric formula were studied comprising 24 IPR and 110 non-IPR Th@C isomers as well as 9 ThC@C IPR isomers. The lowest energy structure is Th@C-C(10) with the singlet ground state. Its predicted electronic absorption spectra are in agreement with the experimentally observed ones. The bonding between the cage and Th was characterized as polar covalent with Th in formal oxidation state IV. The NMR chemical shifts of Th@C-C(10) were predicted to guide the future experimental efforts in identification of this compound.

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Section: Methodsmentioning

confidence: 99%

Properties of the Only Thorium Fullerene, Th@C₈₄, Uncovered

et al. 2017

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“…The results reveal a significant effect of disiline doping on the nuclear shielding tensors at the sites of those 11 B and 15 N nuclei located in the nearest neighborhood of the disiline-doped ring. In another study, DFT-B3LYP calculations on covalent addition of homoand hetero-diatomic molecules (AB) including H2, O2, N2, NO and CO at the external surface of H-capped pristine armchair (5, 5) single-walled carbon nanotube (SWCNT) were conducted (Jankowska et al, 2015). The SWNT is modeled by an H-terminated section (C70H10) and the corresponding C70H10-AB covalent adducts were fully optimized at the B3LYP/6-311G* level of theory.…”

Section: General Theorymentioning

confidence: 99%

Recent Advances in Theoretical and Physical Aspects of NMR Chemical Shifts

Dios

Jameson

2015

KIMIKA

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In the first part of this review, theoretical aspects of nuclear magnetic shielding include (a) general theory, for example, newly developed approaches in relativistic theory of nuclear shielding, the relation between the spin-rotation tensor and shielding in relativistic theory, ab initio methods for treating open shell systems and a complete theory of chemical shifts in paramagnetic systems, the link between the definitions of the elusive concepts aromaticity and anti-aromaticity and the magnetic properties: the magnetizability tensor and the nuclear magnetic shielding tensor via delocalized electron currents and electron current maps, (b) ab initio and DFT calculations, both relativistic and non-relativistic, for various nuclei in various molecular systems using various levels of theoretical treatment. Physical aspects include (a) anisotropy of the shielding tensor, usually from solid state measurements, and calculations to support these, (b) shielding surfaces and rovibrational averaging, paying special attention to the sensitive relationship between shielding and bond angles or torsion angles that makes shielding such a powerful tool for structural/conformational determination in macromolecules, (c) chemical shifts that arise from isotopic substitution of NMR nucleus or neighboring nuclei, (d) intermolecular effects on nuclear shielding, and (e) absolute shielding scales.

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“…In particular, many DFT based studies on structural parameters, energetics or spectral properties (mainly NMR) of SWCNTs have been reported. 36,[68][69][70][71][72][73][74] Despite the fact that the Raman scattering is one of the most common methods investigating SWCNTs experimentally, theoretical studies on Raman characteristics of nanotubes using the first-principles methods are still rather rare. Popov et al using the tight binding approach studied Raman features of pristine nanotubes.…”

Section: Introductionmentioning

confidence: 99%

Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models

Kupka

Stachów

Stobiński

et al. 2016

Phys. Chem. Chem. Phys.

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Structural and selected Raman features of pristine single-walled carbon nanotubes (SWCTNs) with diameters from 0.4 to 1.2 nm and total lengths up to 2.15 nm were studied using the density functional theory (DFT) at the UB3LYP/6-31G* level. Models of different lengths (1, 4, 6 and 10 adjacent bamboo-units) of zigzag (n, 0) SWCNTs, for n ranging from 5 to 15, were studied. Highly systematic changes of individual CC bond lengths and angles along the nanotube axis were observed and described for the longest models. Predicted Raman active radial breathing mode (RBM) vibrational frequencies regularly decreased upon increasing the nanotube diameter and only a negligible effect of the tube length was observed. The changes in calculated RBM frequencies with increasing diameter were close to values estimated using empirical formulas. The experimental G-mode characteristics were reasonably well reproduced using the 4-unit model, especially for tubes with the diameter d > 1 nm. Raman features were also determined for cyclacenes representing the shortest models of SWCNTs. Calculated RBM frequencies of cyclacenes match closely the values for longer SWCNT models but are too inaccurate in the case of the G-mode. For the first time, the Raman properties of SWCNTs were also determined using the Cartesian coordinate tensor (CCT) transfer technique, thus providing reasonable frequencies of Raman active bands for long tubes consisting of 10 bamboo-units.

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

Cited by 12 publications

References 48 publications

Properties of the Only Thorium Fullerene, Th@C₈₄, Uncovered

Properties of the Only Thorium Fullerene, Th@C₈₄, Uncovered

Recent Advances in Theoretical and Physical Aspects of NMR Chemical Shifts

Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models

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

Cited by 12 publications

References 48 publications

Properties of the Only Thorium Fullerene, Th@C84, Uncovered

Properties of the Only Thorium Fullerene, Th@C84, Uncovered

Recent Advances in Theoretical and Physical Aspects of NMR Chemical Shifts

Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models

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Properties of the Only Thorium Fullerene, Th@C₈₄, Uncovered

Properties of the Only Thorium Fullerene, Th@C₈₄, Uncovered