Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues

Chen Z, Jiao H, Bühl M, Hirsch A, Thiel W (2001)

Publication Type: Journal article, Original article

Publication year: 2001

Journal

Theoretical Chemistry Accounts Springer Verlag (Germany)

Original Authors: Chen Z., Jiao H., Bühl M., Hirsch A., Thiel W.

Publisher: Springer Verlag (Germany)

Book Volume: 106

Pages Range: 352-363

Journal Issue: 5

DOI: 10.1007/s002140100284

Abstract

The smaller fullerenes, C, C, C, C, C, C and C, their hydrogenation products and selected B-, N- and P-doped analogues have been investigated systematically at the B3LYP/6-31G* density functional level of theory. The degree of spherical electron delocalization is evaluated by using the computed nucleus-independent chemical shifts (NICS) at the cage center and the individual ring centers of interest. The calculated NMR chemical shifts and the NICS values at the cage center, which can be accessed by endohedral He chemical shifts, should provide a basis for further experimental characterization of these compounds.

Authors with CRIS profile

Andreas Hirsch Lehrstuhl für Organische Chemie II

Involved external institutions

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

How to cite

APA:

Chen, Z., Jiao, H., Bühl, M., Hirsch, A., & Thiel, W. (2001). Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues. Theoretical Chemistry Accounts, 106(5), 352-363. https://dx.doi.org/10.1007/s002140100284

MLA:

Chen, Zhongfang, et al. "Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues." Theoretical Chemistry Accounts 106.5 (2001): 352-363.

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