期刊
MAGNETIC RESONANCE IN CHEMISTRY
卷 51, 期 8, 页码 463-468出版社
WILEY
DOI: 10.1002/mrc.3972
关键词
He-3 NMR; GIAO; molecular modeling; ab initio; fullerene; SWCNT
资金
- National Center for Research and Development [PBS1/A5/15/2012, GRAF-TECH/NCBR/10/29/2013]
- Faculty of Chemistry, University of Opole [8/WCH/2013-S]
- Agency of the Czech Republic [P208/11/0105]
- Academy of Sciences of the Czech Republic [M200551205]
- European Social Fund 'Uniwersytecki Program Stypendialny'
- Networking Center ACK CYFRONET AGH in Krakow [MNiSW/SGI3700/UOpolski/061/2008]
The He-3 nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@C-n), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of He-3 nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical He-3 results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. He-3 nuclear magnetic shieldings of single helium atom approaching various points of benzene ring were tested, and an impact of He-3 confinement within fullerene cages of different size on the He-3 chemical shift was determined. Copyright (c) 2013 John Wiley & Sons, Ltd.
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