Pr@C82 Metallofullerene: Calculated Isomeric Populations-Reference-Cited by-同舟云学术

Pr@C82 Metallofullerene: Calculated Isomeric Populations

Published:2023-07-24 Issue:7 Volume:11 Page:313
ISSN:2304-6740
Container-title:Inorganics
language:en
Short-container-title:Inorganics

Author:

Slanina Zdeněk¹²,Uhlík Filip³,Akasaka Takeshi²,Lu Xing²,Adamowicz Ludwik¹

Affiliation:

1. Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA

2. 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

3. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 128 43 Praha, Czech Republic

Abstract

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.

Funder

National Natural Science Foundation of China

Hubei Provincial Natural Science Foundation of China

International Cooperation Key Project of the Science and Technology Department of Shaanxi

Charles University Centre of Advanced Materials/CUCAM

MetaCentrum

CERIT-SC

Alexander von Humboldt-Stiftung and Max Planck Institut für Chemie

Publisher

MDPI AG

Subject

Inorganic Chemistry

Link

https://www.mdpi.com/2304-6740/11/7/313/pdf

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