Pr@C82 Metallofullerene: Calculated Isomeric Populations

Slanina, Z.; Uhlik, F.; Akasaka, T.; Lu, X.; Adamowicz, L.

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Author

Slanina, Z.
Uhlik, F.
Akasaka, T.
Lu, X.
Adamowicz, L.

Affiliation

Department of Chemistry and Biochemistry, University of Arizona
Department of Chemistry and Biochemistry, University of Arizona

Issue Date

2023-07-24

Citation

Slanina, Z.; Uhlík, F.; Akasaka, T.; Lu, X.; Adamowicz, L. Pr@C82 Metallofullerene: Calculated Isomeric Populations. Inorganics 2023, 11, 313. https://doi.org/10.3390/inorganics11070313

Journal

Inorganics

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© 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.

Abstract

Relative equilibrium populations of the five lowest-energy isolated-pentagon-rule (IPR) isomeric structures of Pr@C (Formula presented.) 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 (Formula presented.) &#x223C;SDD energetics and B3LYP/6-31G (Formula presented.) &#x223C;SDD entropy). Two leading isomers were identified, major Pr@ (Formula presented.) -C (Formula presented.) and minor Pr@ (Formula presented.) -C (Formula presented.). The calculated isomeric relative equilibrium populations agreed with observations. © 2023 by the authors.

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Open access journal

ISSN

2304-6740

DOI

10.3390/inorganics11070313

Version

Final Published Version

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UA Faculty Publications

© 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

Except where otherwise noted, this item's license is described as © 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).