BN-doped fullerenes: An NICS characterization

Chen Z, Jiao H, Hirsch A, Thiel W (2001)

Publication Type: Journal article, Original article

Publication year: 2001

Journal

Journal of Organic Chemistry American Chemical Society

Original Authors: Chen Z., Jiao H., Hirsch A., Thiel W.

Publisher: American Chemical Society

Book Volume: 66

Pages Range: 3380-3383

Journal Issue: 10

DOI: 10.1021/jo001672a

Abstract

Heterofullerenes C(BN), C(BN), C(BN), and C(BN) and their hexaanions as well as the C(BN) dimer have been investigated by ab initio calculations. On the basis of the computed nucleus independent chemical shifts (NICS) at the cage center and also at the center of individual rings, BN-doped fullerenes C(BN), C(BN), and C(BN) are slightly more aromatic than C, whereas the corresponding hexaanions are significantly less aromatic than C. The predicted NICS values may be useful for the identification of the heterofullerenes through their endohedral He NMR chemical shifts. Compared to C, the dimerization of C(BN) is calculated to be more exothermic by 16 kcal/mol.

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., Jiao, H., Hirsch, A., & Thiel, W. (2001). BN-doped fullerenes: An NICS characterization. Journal of Organic Chemistry, 66(10), 3380-3383. https://dx.doi.org/10.1021/jo001672a

MLA:

Chen, Zhongfang, et al. "BN-doped fullerenes: An NICS characterization." Journal of Organic Chemistry 66.10 (2001): 3380-3383.

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