3He NMR : from free gas to its encapsulation in fullerene
Copyright © 2013 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 51(2013), 8 vom: 09. Aug., Seite 463-8 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2013
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't 3He NMR GIAO SWCNT ab initio fullerene molecular modeling Fullerenes Isotopes mehr... |
| Zusammenfassung: | Copyright © 2013 John Wiley & Sons, Ltd. The (3)He nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (HeCn), 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 (3)He nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical (3)He 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. (3)He nuclear magnetic shieldings of single helium atom approaching various points of benzene ring were tested, and an impact of (3)He confinement within fullerene cages of different size on the (3)He chemical shift was determined |
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| Beschreibung: | Date Completed 07.06.2014 Date Revised 08.07.2013 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.3972 |