Chen Z, Jiao H, Bühl M, Hirsch A, Thiel W (2001)
Publication Type: Journal article, Original article
Publication year: 2001
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
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.
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://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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