Spherical aromaticity of Jahn-Teller active fullerene ions
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2013
Authors
Perić, Marko
Anđelković, Ljubica

Zlatar, Matija

Nikolić, Aleksandar S.

Daul, Claude

Gruden-Pavlović, Maja

Article (Published version)

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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 ionsSource:
Monatshefte Fur Chemie, 2013, 144, 6, 817-823Publisher:
- Springer Wien, Wien
Funding / 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
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IHTMTY - JOUR AU - Perić, Marko AU - Anđelković, Ljubica AU - Zlatar, Matija AU - Nikolić, Aleksandar S. AU - Daul, Claude AU - Gruden-Pavlović, Maja PY - 2013 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1326 AB - 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 increasing deviation from high-symmetry structures to low-symmetry global minimum points, resulting in the antiaromatic C-60 (-) and weakly aromatic C-60 (+). PB - Springer Wien, Wien T2 - Monatshefte Fur Chemie T1 - Spherical aromaticity of Jahn-Teller active fullerene ions VL - 144 IS - 6 SP - 817 EP - 823 DO - 10.1007/s00706-013-0943-5 ER -
@article{ author = "Perić, Marko and Anđelković, Ljubica and Zlatar, Matija and Nikolić, Aleksandar S. and Daul, Claude and Gruden-Pavlović, Maja", year = "2013", 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 increasing deviation from high-symmetry structures to low-symmetry global minimum points, resulting in the antiaromatic C-60 (-) and weakly aromatic C-60 (+).", publisher = "Springer Wien, Wien", journal = "Monatshefte Fur Chemie", title = "Spherical aromaticity of Jahn-Teller active fullerene ions", volume = "144", number = "6", pages = "817-823", doi = "10.1007/s00706-013-0943-5" }
Perić, M., Anđelković, L., Zlatar, M., Nikolić, A. S., Daul, C.,& Gruden-Pavlović, M.. (2013). Spherical aromaticity of Jahn-Teller active fullerene ions. in Monatshefte Fur Chemie Springer Wien, Wien., 144(6), 817-823. https://doi.org/10.1007/s00706-013-0943-5
Perić M, Anđelković L, Zlatar M, Nikolić AS, Daul C, Gruden-Pavlović M. Spherical aromaticity of Jahn-Teller active fullerene ions. in Monatshefte Fur Chemie. 2013;144(6):817-823. doi:10.1007/s00706-013-0943-5 .
Perić, Marko, Anđelković, Ljubica, Zlatar, Matija, Nikolić, Aleksandar S., Daul, Claude, Gruden-Pavlović, Maja, "Spherical aromaticity of Jahn-Teller active fullerene ions" in Monatshefte Fur Chemie, 144, no. 6 (2013):817-823, https://doi.org/10.1007/s00706-013-0943-5 . .