Pr@C82 Metallofullerene: Calculated Isomeric Populations

Zden&amp;#x11B;k Slanina; Filip Uhl&amp;#xED;k; Takeshi Akasaka; Xing Lu; Ludwik Adamowicz

doi:10.3390/inorganics11070313

Pr@C₈₂ Metallofullerene: Calculated Isomeric Populations

Zden&#x11B;k Slanina, Filip Uhl&#xED;k, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

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.

Original language	English (US)
Article number	313
Journal	Inorganics
Volume	11
Issue number	7
DOIs	https://doi.org/10.3390/inorganics11070313
State	Published - Jul 2023

Keywords

evaluations of isomeric populations
metallofullerenes
quantum-chemical calculations
theory&#x2013;experiment comparisons

ASJC Scopus subject areas

Inorganic Chemistry

Access to Document

10.3390/inorganics11070313

Cite this

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title = "Pr@C82 Metallofullerene: Calculated Isomeric Populations",

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.",

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author = "Zden&#x11B;k Slanina and Filip Uhl&#xED;k and Takeshi Akasaka and Xing Lu and Ludwik Adamowicz",

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T1 - Pr@C82 Metallofullerene

T2 - Calculated Isomeric Populations

AU - Slanina, Zden&#x11B;k

AU - Uhl&#xED;k, Filip

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

PY - 2023/7

Y1 - 2023/7

N2 - 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.

AB - 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.

KW - evaluations of isomeric populations

KW - metallofullerenes

KW - quantum-chemical calculations

KW - theory&#x2013;experiment comparisons

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