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

Chen, Zhongfang; Jiao, Haijun; Bühl, Michael; Hirsch, Andreas; Thiel, Walter

doi:10.1007/s002140100284

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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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引用

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.

引用: https://hdl.handle.net/11858/00-001M-0000-0023-CC3C-B

要旨

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.