Analysis of polyaddition levels in i-Sc3NC80.

Campanera, JM, Heggie, MI and Taylor, R (2005) Analysis of polyaddition levels in i-Sc3NC80. J Phys Chem B, 109 (9). pp. 4024-4031.

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Abstract

Using the density functional method, the stabilities of highly hydrogenated and fluorinated [80]fullerenes, both empty and containing the Sc3N molecule, have been calculated. Addition of 44 atoms to i-Sc3NC80 is predicted to be most favorable due to the formation of six octahedrally located benzenoid rings, while addition of up to 52 atoms (consistent with preliminary fluorination data) gives a structure stabilized by the presence of four benzenoid rings. The most stable isomers at this addition level have been determined and the relative stabilities of a number of C80H52, C80F52, and i-Sc3NC80H52 species calculated. The hydrogenation of the i-Sc3NC80 has been computed to be more difficult than the corresponding partner, C80. From the geometrical point of view, the Sc3N molecule is planar in the parent [80]fullerene but is calculated to be pyramidal in some of the hydrogenated/fluorinated derivatives. Moreover, in these it has fixed locations due to orbital interactions arising from deformation of the cage and the presence of localized double bonds.

Item Type:	Article
Divisions :	Surrey research (other units)
Authors :	Name Email ORCID Campanera, JM Heggie, MI m.heggie@surrey.ac.uk Taylor, R
Date :	10 March 2005
DOI :	10.1021/jp040557r
Related URLs :	Author
Depositing User :	Symplectic Elements
Date Deposited :	17 May 2017 12:42
Last Modified :	24 Jan 2020 22:42
URI:	http://epubs.surrey.ac.uk/id/eprint/836410

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