Pr@C82 Metallofullerene: Calculated Isomeric Populations

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

Research output: Contribution to journalArticlepeer-review

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.) ∼SDD energetics and B3LYP/6-31G (Formula presented.) ∼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.

Original languageEnglish (US)
Article number313
JournalInorganics
Volume11
Issue number7
DOIs
StatePublished - Jul 2023
Externally publishedYes

Keywords

  • evaluations of isomeric populations
  • metallofullerenes
  • quantum-chemical calculations
  • theory–experiment comparisons

ASJC Scopus subject areas

  • Inorganic Chemistry

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