CER - Central Repository
Institute of Chemistry, Technology and Metallurgy
    • English
    • Српски
    • Српски (Serbia)
  • English 
    • English
    • Serbian (Cyrilic)
    • Serbian (Latin)
  • Login
View Item 
  •   Central Repository
  • IHTM
  • Radovi istraživača / Researchers' publications
  • View Item
  •   Central Repository
  • IHTM
  • Radovi istraživača / Researchers' publications
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Spherical aromaticity of Jahn-Teller active fullerene ions

Authorized Users Only
2013
Authors
Perić, Marko
Anđelković, Ljubica
Zlatar, Matija
Nikolić, Aleksandar S.
Daul, Claude
Gruden-Pavlović, Maja
Article (Published version)
Metadata
Show full item record
Abstract
Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C-60), the fullerene ion C-60 (10+), and the Jahn-Teller active fullerene anion C-60 (-) and cation C-60 (+). Positioning a He-3 nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, He-3 NMR chemical shifts can provide important data on the aromatic behavior of these molecular cages. Thus, we also calculated the NMR chemical shift of a He-3 atom positioned at the center of each fullerene species investigated (C-60, C-60 (10+), C-60 (-), and C-60 (+)). The data obtained revealed significant differences in the aromatic behavior of the C-60 (moderately aromatic) and C-60 (10+) (highly aromatic) species. The values of the nucleus-independent chemical shift parameters were also scanned along the intrinsic distortion path for the C-60 (-) and C-60 (+) species. In both cases, antiaromatic character decreases with inc...reasing deviation from high-symmetry structures to low-symmetry global minimum points, resulting in the antiaromatic C-60 (-) and weakly aromatic C-60 (+).

Keywords:
Density functional theory / Spherical aromaticity / Jahn-Teller effect / Fullerene ions
Source:
Monatshefte Fur Chemie, 2013, 144, 6, 817-823
Publisher:
  • Springer Wien, Wien
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
  • Swiss National Science Foundation

DOI: 10.1007/s00706-013-0943-5

ISSN: 0026-9247

WoS: 000318870600009

Scopus: 2-s2.0-84877746754
[ Google Scholar ]
3
3
URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1326
Collections
  • Radovi istraživača / Researchers' publications
Institution
IHTM

DSpace software copyright © 2002-2015  DuraSpace
About CeR – Central Repository | Send Feedback

OpenAIRERCUB
 

 

All of DSpaceInstitutionsAuthorsTitlesSubjectsThis institutionAuthorsTitlesSubjects

Statistics

View Usage Statistics

DSpace software copyright © 2002-2015  DuraSpace
About CeR – Central Repository | Send Feedback

OpenAIRERCUB