Fullerenes Cn36 (n = 0,2+, 2−) and their B- and N-doped analogues

Chen, Zhongfang; Jiao, Heijun; Hirsch, Andreas; Thiel, Walter

doi:10.1016/S0009-2614(00)00916-7

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Fullerenes Cⁿ₃₆ (n = 0,2+, 2−) and their B- and N-doped analogues

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Chen, Zhongfang
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Institut für Organische Chemie, Universität Erlangen-Nürnberg;

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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., Hirsch, A., & Thiel, W. (2000). Fullerenes Cⁿ₃₆ (n = 0,2+, 2−) and their B- and N-doped analogues. Chemical Physics Letters, 329(1-2), 47-51. doi:10.1016/S0009-2614(00)00916-7.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-286C-8

Abstract

The small fullerenes, Cⁿ₃₆ (n = 0,2+, 2−) and their heteroanalogues (C₆N₃₀, C₃₀B₆, C₂₄N₁₂ and C₂₄B₁₂) have been investigated at the density functional B3LYP/6-31G* level of theory. The aromaticity of these systems was characterized systematically by using the computed nucleus independent chemical shifts values at the cage center and also at the center of individual rings. The hydrogenation product, C₃₆H₃₆, may be experimentally observable considering the calculated strain energy.