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Modeling Ne-21 NMR parameters for carbon nanosystems
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SYSNO ASEP 0397507 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Modeling Ne-21 NMR parameters for carbon nanosystems Author(s) Kupka, T. (PL)
Nieradka, M. (PL)
Kaminský, Jakub (UOCHB-X) RID, ORCID
Stobinski, L. (PL)Number of authors 4 Source Title Magnetic Resonance in Chemistry. - : Wiley - ISSN 0749-1581
Roč. 51, č. 10 (2013), s. 676-681Number of pages 6 s. Language eng - English Country GB - United Kingdom Keywords Ne-21 NMR ; GIAO NMR ; molecular modeling ; carbon nanostructures Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP208/11/0105 GA ČR - Czech Science Foundation (CSF) LH11033 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Institutional support UOCHB-X - RVO:61388963 UT WOS 000324072800011 EID SCOPUS 84884136393 DOI 10.1002/mrc.3999 Annotation The potential of nuclear magnetic resonance (NMR) technique in probing the structure of porous systems including carbon nanostructures filled with inert gases is analysed theoretically using accurate calculations of neon (Ne-21) nuclear magnetic shieldings. The CBS estimates of Ne-21 NMR parameters were performed for single atom, its dimer and neon interacting with acetylene, ethylene and 1,3-cyclopentadiene. Several levels of theory including restricted Hartree-Fock (RHF), MOller-Plesset perturbation theory to the second order (MP2), density functional theory (DFT) with van Voorhis and Scuseria's t-dependent gradient-corrected correlation functional (VSXC), coupled cluster with single and doubles excitations (CCSD), with single, doubles and triples included in a perturbative way (CCSD(T)) and single, doubles and tripes excitations (CCSDT) combined with polarization-consistent aug-pcS-n series of basis sets were employed. The impact of neon confinement inside selected fullerene cages used as an NMR probe was studied at the RHF/pcS-2 level of theory. A sensitivity of neon probe to the proximity of multiple CC bonds in C2H2, C2H4, C5H6 and inside C-28, C-30, C-32, C-34 and C-60 fullerenes was predicted from Ne-21 NMR parameters' changes. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2014
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