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Theoretical prediction of the solubility of fluorinated C(60)
- Source :
- Vrije Universiteit Brussel
- Publication Year :
- 2009
-
Abstract
- Although extensive theoretical and experimental research has been conducted on fluorinated fullerenes, little detailed information exists on their solubility in different solvents. However, this solubility is crucial for their processability and possible application. In this work, we predict the solubility of fluorinated C(60) in various polar and non-polar solvents, based on a correlation between experimentally measured solubilities for C(60) from the literature and theoretically predicted solubilisation energies. These solubilisation energies are predicted using the polarizable continuum model (PCM) at the ab initio Hartree-Fock 6-31+G* level of theory. In particular, the solubilities are predicted for C(60)F(2)(n) (n = 1-10) isomers, part of the addition route to saturnene C(60)F(20). An increasing solubility is found for more polar solvents with higher degree of fluorination. With these results, we can determine the minimal fluorination degree necessary for possible solubilisation in a given solvent, and offer new perspectives to separate and purify species with different degrees of fluorination.
- Subjects :
- Models, Molecular
Fullerene
Halogenation
Chemistry
Ab initio
General Physics and Astronomy
Fluorine
Polarizable continuum model
Experimental research
Solvent
Models, Chemical
Solubility
Ab initio quantum chemistry methods
Computational chemistry
Organic chemistry
Polar
Fullerenes
Physical and Theoretical Chemistry
Subjects
Details
- ISSN :
- 14639076
- Volume :
- 11
- Issue :
- 25
- Database :
- OpenAIRE
- Journal :
- Physical chemistry chemical physics : PCCP
- Accession number :
- edsair.doi.dedup.....a47d523f397642aaeafc2b86cd43e611