English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

BN-Doped Fullerenes:  An NICS Characterization

MPS-Authors

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

/persons/resource/persons59045

Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

Chen, Z., Jiao, H., Hirsch, A., & Thiel, W. (2001). BN-Doped Fullerenes:  An NICS Characterization. The Journal of Organic Chemistry, 66(10), 3380-3383. doi:10.1021/jo001672a.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0023-CBED-3
Abstract
Heterofullerenes C58(BN), C54(BN)3, C48(BN)6, and C12(BN)24 and their hexaanions as well as the C58(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 C58(BN), C54(BN)3, and C48(BN)6 are slightly more aromatic than C60, whereas the corresponding hexaanions are significantly less aromatic than C606-. The predicted NICS values may be useful for the identification of the heterofullerenes through their endohedral 3He NMR chemical shifts. Compared to C60, the dimerization of C58(BN) is calculated to be more exothermic by 16 kcal/mol.