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