Sc2O@C78: Calculations of the yield ratio for two observed isomers

Zdeněk Slanina; Filip Uhlík; Lai Feng; Ludwik Adamowicz

doi:10.1080/1536383X.2016.1250078

Sc₂O@C₇₈: Calculations of the yield ratio for two observed isomers

Zdeněk Slanina
, Filip Uhlík
, Lai Feng
, Ludwik Adamowicz

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

9 Scopus citations

Abstract

The very recently observed production ratio 3:1 between Sc₂O@C₇₈(C_2v/3) and Sc₂O@C₇₈(D_3h/5) endohedrals can be reproduced in quantum-chemical calculations though only after a transition from the DFT to MP2 approach. It is concluded that the C_2v/3-cage-based species should be lower in the potential energy by about 1.5 kcal/mol.

Original language	English (US)
Pages (from-to)	124-127
Number of pages	4
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	25
Issue number	2
DOIs	https://doi.org/10.1080/1536383X.2016.1250078
State	Published - Feb 1 2017

Keywords

Gibbs-energy evaluations
Heterometallofullerenes
IPR C
ScO encapsulation
relative yields of endohedrals

ASJC Scopus subject areas

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

Access to Document

10.1080/1536383X.2016.1250078

Cite this

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title = "Sc2O@C78: Calculations of the yield ratio for two observed isomers",

abstract = "The very recently observed production ratio 3:1 between Sc2O@C78(C2v/3) and Sc2O@C78(D3h/5) endohedrals can be reproduced in quantum-chemical calculations though only after a transition from the DFT to MP2 approach. It is concluded that the C2v/3-cage-based species should be lower in the potential energy by about 1.5 kcal/mol.",

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AU - Feng, Lai

AU - Adamowicz, Ludwik

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AB - The very recently observed production ratio 3:1 between Sc2O@C78(C2v/3) and Sc2O@C78(D3h/5) endohedrals can be reproduced in quantum-chemical calculations though only after a transition from the DFT to MP2 approach. It is concluded that the C2v/3-cage-based species should be lower in the potential energy by about 1.5 kcal/mol.

KW - Gibbs-energy evaluations

KW - Heterometallofullerenes

KW - IPR C

KW - ScO encapsulation

KW - relative yields of endohedrals

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