Abstract
Relative populations of four IPR (isolated-pentagon-rule) isomers of Eu@C82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/6-31G∗∼SDD entropy term, M06-2X/6-31+G∗∼SDD or B2PLYPD/6-31G∗∼SDD energetics). Only the species observed by now also show significant calculated populations. A role of solubility in different solvents and/or composition of the arc electrodes could explain variability in the observed populations.
Original language | English (US) |
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Pages (from-to) | 29-33 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 726 |
DOIs | |
State | Published - Jul 2019 |
Keywords
- DFT & MP2 computations
- Eu@C
- Gibbs-energy evaluations
- IPR fullerene cages
- Isomeric populations
- Metallofullerenes
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry