Pr@C<sub>82</sub> Metallofullerene: Calculated Isomeric Populations

Zdeněk Slanina; Filip Uhlík; Takeshi Akasaka; Xing Lu; Ludwik Adamowicz

doi:10.3390/inorganics11070313

Inorganics (Jul 2023)

Pr@C<sub>82</sub> Metallofullerene: Calculated Isomeric Populations

Zdeněk Slanina,
Filip Uhlík,
Takeshi Akasaka,
Xing Lu,
Ludwik Adamowicz

Affiliations

Zdeněk Slanina: Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA
Filip Uhlík: Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 128 43 Praha, Czech Republic
Takeshi Akasaka: State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Xing Lu: State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Ludwik Adamowicz: Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA

DOI: https://doi.org/10.3390/inorganics11070313
Journal volume & issue: Vol. 11, no. 7
p. 313

Abstract

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Relative equilibrium populations of the five lowest-energy isolated-pentagon-rule (IPR) isomeric structures of Pr@C82 under high-temperature fullerene synthesis conditions were calculated with the Gibbs energy terms based on molecular characteristics derived using density functional theory (DFT) treatments (B3LYP/6-31+G*∼SDD energetics and B3LYP/6-31G*∼SDD entropy). Two leading isomers were identified, major Pr@C2v;9-C82 and minor Pr@Cs;6-C82. The calculated isomeric relative equilibrium populations agreed with observations.

Published in Inorganics

ISSN: 2304-6740 (Online)
Publisher: MDPI AG
Country of publisher: Switzerland
LCC subjects: Science: Chemistry: Inorganic chemistry
Website: http://www.mdpi.com/journal/Inorganics

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