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

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Bühl,  Michael
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

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. doi:10.1007/s002140100284.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0023-CC3C-B
Abstract
The smaller fullerenes, C20, C24, C28, C32, C36, C40 and C50, 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 3He chemical shifts, should provide a basis for further experimental characterization of these compounds.