Two isomers of C60F48: Computed inter-isomeric equilibrium

Zdeněk Slanina; Filip Uhlík; Ludwik Adamowicz

doi:10.1081/FST-120024040

Two isomers of C₆₀F₄₈: Computed inter-isomeric equilibrium

Zdeněk Slanina, Filip Uhlík, Ludwik Adamowicz

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

4 Scopus citations

Abstract

C₆₀F₄₈ has been known to exist in two isomeric forms of D₃ and S₆ symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D₃ isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).

Original language	English (US)
Pages (from-to)	219-226
Number of pages	8
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	11
Issue number	3
DOIs	https://doi.org/10.1081/FST-120024040
State	Published - 2003

Keywords

CF
Computational modeling
Enthalpy-entropy interplay
Fluorofullerenes
High-temperature equilibria

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
General Materials Science
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.1081/FST-120024040

Cite this

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title = "Two isomers of C60F48: Computed inter-isomeric equilibrium",

abstract = "C60F48 has been known to exist in two isomeric forms of D3 and S6 symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D3 isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).",

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author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Ludwik Adamowicz",

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T2 - Computed inter-isomeric equilibrium

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Adamowicz, Ludwik

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N2 - C60F48 has been known to exist in two isomeric forms of D3 and S6 symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D3 isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).

AB - C60F48 has been known to exist in two isomeric forms of D3 and S6 symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D3 isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).

KW - CF

KW - Computational modeling

KW - Enthalpy-entropy interplay

KW - Fluorofullerenes

KW - High-temperature equilibria

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