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  Magnetic Properties of C60H36 Isomers

Bühl, M., Thiel, W., & Schneider, U. (1995). Magnetic Properties of C60H36 Isomers. Journal of the American Chemical Society, 117(16), 4623-4627. doi:10.1021/ja00121a019.

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 Creators:
Bühl, Michael1, Author              
Thiel, Walter1, Author              
Schneider, Uwe2, Author
Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              
2Institut für Physikalische und Theoretische Chemie, Universität Karlsruhe, D-76128 Karlsruhe, Germany, ou_persistent22              

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 Abstract: The Computed [GIAO (Gauge Including Atomic Orbitals)-SCF/tzp(He),dz(C,H)//SCF/3-21G] endohedral helium NMR chemical shifts for various He@C60H36 isomers (in parentheses) are −10.8 (T), −7.4 (D3d'), −6.1 (S6), −3.4 (Th), and −5.6 ppm (D3d). Despite 12 unusually long CC bonds (1.646 Å at SCF/3-21G), the T form has the lowest energy of all isomers studied and is more stable than Th by 59 kcal/mol (SCF/3-21G level). The computed δ(3He) values depend primarily on the numbers of benzene rings present. It is suggested that the 3He labeling and NMR technique, assisted by the computational results presented, could provide new information concerning the nature of the products arising from Birch reduction and hydrogenation reactions of C60.

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Language(s): eng - English
 Dates: 1995-01-021995-041995-04-01
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ja00121a019
 Degree: -

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Title: Journal of the American Chemical Society
  Other : J. Am. Chem. Soc.
  Abbreviation : JACS
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 117 (16) Sequence Number: - Start / End Page: 4623 - 4627 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870