Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6-n - (X=B-, N+, P+, As+, Si): Isoelectronic analogues of C60 and C60 6-

Beitrag in einer Fachzeitschrift
(Originalarbeit)


Details zur Publikation

Autorinnen und Autoren: Jiao H, Chen Z, Hirsch A, Thiel W
Zeitschrift: Journal of Molecular Modeling
Verlag: Springer Verlag (Germany)
Jahr der Veröffentlichung: 2003
Band: 9
Heftnummer: 1
Seitenbereich: 34-38
ISSN: 1610-2940


Abstract


Structures of mono-doped fullerenes, CX and CX (X=B, N, P, As, Si), the isoelectronic analogues to C and C with 60 and 66 π-electrons, have been investigated at the B3LYP/6-31G* level of density functional theory. On the basis of the computed nucleus independent chemical shifts (NICS) at the cage center and also at the center of individual rings as magnetic criteria, heterofullerenes with 60 π-electrons are as aromatic as the parent C, while those with 66 π-electrons are much less aromatic than C. The very distinct endohedral chemical shifts of the 66 π-electron systems may be useful to identify the heterofullerenes through their endohedral He NMR chemical shifts.



FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Hirsch, Andreas Prof. Dr.
Lehrstuhl für Organische Chemie II


Einrichtungen weiterer Autorinnen und Autoren

Max-Planck-Institut für Kohlenforschung (MPI KoFo) / Max Planck Institute for Coal Research


Zitierweisen

APA:
Jiao, H., Chen, Z., Hirsch, A., & Thiel, W. (2003). Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6-n - (X=B-, N+, P+, As+, Si): Isoelectronic analogues of C60 and C60 6-. Journal of Molecular Modeling, 9(1), 34-38. https://dx.doi.org/10.1007/S00894-002-0108-7

MLA:
Jiao, Haijun, et al. "Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6-n - (X=B-, N+, P+, As+, Si): Isoelectronic analogues of C60 and C60 6-." Journal of Molecular Modeling 9.1 (2003): 34-38.

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