Theoretical studies on the substitution patterns in heterofullerenes C70-xNx and C70-xBx (x = 2-10)
Chen Z, Reuther U, Hirsch A, Thiel W (2001)
Publication Type: Journal article, Original article
Publication year: 2001
Journal
Original Authors: Chen Z., Reuther U., Hirsch A., Thiel W.
Publisher: American Chemical Society
Book Volume: 105
Pages Range: 8105-8110
Journal Issue: 34
DOI: 10.1021/jp0118773
Abstract
A systematic investigation on possible structures of heterofullerenes CN and CB (x = 2-10) has been performed, and their electronic properties have been calculated employing semiempirical AM1, PM3. MNDO, and ab initio methods. It was found that the heterofullerenes CX are less stable than their all-carbon analogues and the N-doped fullerenes are thermodynamically more stable than their B-doped analogues. The stabilities decrease with increasing number of heteroatoms. The structures whose carbon atoms are substituted in the para pattern across the equatorial hexagons correspond to the most stable isomers of CN and CB, and the redox characteristics can be fine-tuned by doping. Our previously proposed correlation between the isomerism of the fullerene adducts CX and that of the heterofullerenes CN or CB holds true for C adducts and doped C systems, which allows us to deduce the isomerism of the doped C fullerenes on the basis of the relatively well studied regioselectivity of fullerene adducts. The aromaticity of the most stable structures of heterofullerenes decreases with increasing number of the heteroatoms in the system, and N-doped structures are slightly more aromatic than their B-doped analogues.
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APA:
Chen, Z., Reuther, U., Hirsch, A., & Thiel, W. (2001). Theoretical studies on the substitution patterns in heterofullerenes C70-xNx and C70-xBx (x = 2-10). Journal of Physical Chemistry A, 105(34), 8105-8110. https://dx.doi.org/10.1021/jp0118773
MLA:
Chen, Zhongfang, et al. "Theoretical studies on the substitution patterns in heterofullerenes C70-xNx and C70-xBx (x = 2-10)." Journal of Physical Chemistry A 105.34 (2001): 8105-8110.
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