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  Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180)

Bühl, M., & Thiel, W. (1995). Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180). Chemical Physics Letters, 233(5-6), 585-589. doi:10.1016/0009-2614(94)01459-9.

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 Creators:
Bühl, Michael1, Author              
Thiel, Walter1, Author              
Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              

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 Abstract: Helium NMR chemical shifts have been computed at the gauge including atomic orbitals (GIAO)-SCF/dz(C), tzp(He)//MNDO level for the endohedral fullerene compounds He@Cn (n = 32, 36, 50, 60, 70, 76, 78, 80, 82, 120, 180). The endohedral He shielding increases in the sequence C60 < C84 < C82 < C78 < C76 < C70, in accord with recent London calculations. For the smaller fullerenes (n < 60), large endohedral shieldings are computed, e.g. δ(He) = −30.3 ppm for He@C50 (D5h), while a nearly constant endohedral chemical shift of ≈ −17 ppm is predicted for the symmetric large fullerenes C120 and C180.

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Language(s): eng - English
 Dates: 1994-12-071994-11-162000-01-201995-02-24
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/0009-2614(94)01459-9
 Degree: -

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Title: Chemical Physics Letters
  Other : Chem. Phys. Lett.
Source Genre: Journal
 Creator(s):
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Publ. Info: Amsterdam : North-Holland
Pages: - Volume / Issue: 233 (5-6) Sequence Number: - Start / End Page: 585 - 589 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241