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Stability Computations for Isomers of [email protected]n (n = 72, 74, 76)

1
Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
2
Department of Physical and Macromolecular Chemistry, Charles University in Prague, Faculty of Science, Albertov 6, 128 43 Praha 2, Czech Republic
3
Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan
4
Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA
5
Fukui Institute for Fundamental Chemistry, Kyoto University, Nishihiraki-cho 34-4, Kyoto 606-8103, Japan
*
Author to whom correspondence should be addressed.
Molecules 2012, 17(11), 13146-13156; https://doi.org/10.3390/molecules171113146
Received: 8 October 2012 / Revised: 26 October 2012 / Accepted: 30 October 2012 / Published: 5 November 2012
(This article belongs to the Special Issue Fullerene Chemistry)
Density-functional theory calculations are presented for low-energy [email protected]72, [email protected]74 and [email protected]76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed. View Full-Text
Keywords: metallofullerenes; DFT computations; isomeric stabilities; Gibbs-energy evaluations; IPR and non-IPR fullerene cages metallofullerenes; DFT computations; isomeric stabilities; Gibbs-energy evaluations; IPR and non-IPR fullerene cages
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Slanina, Z.; Uhlík, F.; Lee, S.-L.; Adamowicz, L.; Akasaka, T.; Nagase, S. Stability Computations for Isomers of [email protected]n (n = 72, 74, 76). Molecules 2012, 17, 13146-13156.

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