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Stability Computations for Isomers of La@Cn (n = 72, 74, 76)
Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
Department of Physical and Macromolecular Chemistry, Charles University in Prague, Faculty of Science, Albertov 6, 128 43 Praha 2, Czech Republic
Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan
Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA
Fukui Institute for Fundamental Chemistry, Kyoto University, Nishihiraki-cho 34-4, Kyoto 606-8103, Japan
* Author to whom correspondence should be addressed.
Received: 8 October 2012; in revised form: 26 October 2012 / Accepted: 30 October 2012 / Published: 5 November 2012
Abstract: Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 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.
Keywords: 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 La@Cn (n = 72, 74, 76). Molecules 2012, 17, 13146-13156.
Slanina Z, Uhlík F, Lee S-L, Adamowicz L, Akasaka T, Nagase S. Stability Computations for Isomers of La@Cn (n = 72, 74, 76). Molecules. 2012; 17(11):13146-13156.
Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi-Long; Adamowicz, Ludwik; Akasaka, Takeshi; Nagase, Shigeru. 2012. "Stability Computations for Isomers of La@Cn (n = 72, 74, 76)." Molecules 17, no. 11: 13146-13156.