Endohedral chemical shifts in higher fullerenes with 72-86 carbon atoms

Chen Z, Cioslowski J, Rao N, Moncrieff D, 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., Cioslowski J., Rao N., Moncrieff D., Bühl M., Hirsch A., Thiel W.

Publisher: Springer Verlag (Germany)

Book Volume: 106

Pages Range: 364-368

Journal Issue: 5

DOI: 10.1007/s002140100283

Abstract

For all isolated pentagon isomers of the fullerenes C-C with nonzero HOMO-LUMO gap and for one nonclassical C isomer (C), endohedral chemical shifts have been computed at the GIAO-SCF/3-21G level using B3LYP/6-31G* optimized structures. The experimental He NMR signals are reproduced reasonably well in cases where assignments are unambiguous (e.g. C, C and C). On the basis of the calculated thermodynamic stability order and the comparison between the computed and experimental He chemical shifts, the assignments of the observed He NMR spectra are discussed for all higher fullerenes, and new assignments are proposed for one C and one C isomer (C:3 and C:17). The calculated helium chemical shifts also suggest the reassignment of the δ(He) resonances of two C isomers.

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., Cioslowski, J., Rao, N., Moncrieff, D., Bühl, M., Hirsch, A., & Thiel, W. (2001). Endohedral chemical shifts in higher fullerenes with 72-86 carbon atoms. Theoretical Chemistry Accounts, 106(5), 364-368. https://dx.doi.org/10.1007/s002140100283

MLA:

Chen, Zhongfang, et al. "Endohedral chemical shifts in higher fullerenes with 72-86 carbon atoms." Theoretical Chemistry Accounts 106.5 (2001): 364-368.

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