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Application of the Consonance Solvent Concept for Accurate Prediction of Buckminster Solubility in 180 Net Solvents using COSMO-RS Approach

Chair and Department of Physical Chemistry, Faculty of Pharmacy, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950 Bydgoszcz, Poland
Symmetry 2019, 11(6), 828; https://doi.org/10.3390/sym11060828
Received: 10 June 2019 / Revised: 20 June 2019 / Accepted: 20 June 2019 / Published: 22 June 2019
(This article belongs to the Special Issue Applied Designs in Chemical Structures with High Symmetry)
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Abstract

The default COSMO-RS (Conductor like Screening Model for Real Solvents) approach is incapable of accurate computation of C60 solubility in net solvents. Additionally, there is no adequate selection of single or multiple reference solvent, which can be applied to the whole population of 180 solvents for improving prediction of mole fraction at saturated conditions. This failure cannot be addressed to inaccurate data of the Buckminster fusion, although they pose a challenge for experimental measurement due to intense sublimation of C60 at elevated temperatures and the possibility of solvates precipitation. However, taking advantage of the richness of experimental data of fullerene solubility, it is possible to identify the source of errors expressed in terms of fluidization affinity. Classification of solvents according to the value of this fluidization term allowed for formulation of a consonance solvents approach, which enables accurate prediction of C60 solubility using the single reference solvent method. View Full-Text
Keywords: Buckminster; solubility; COSMO-RS (Conductor like Screening Model for Real Solvents); reference solvent; net organic solvent; fusion Buckminster; solubility; COSMO-RS (Conductor like Screening Model for Real Solvents); reference solvent; net organic solvent; fusion
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Cysewski, P. Application of the Consonance Solvent Concept for Accurate Prediction of Buckminster Solubility in 180 Net Solvents using COSMO-RS Approach. Symmetry 2019, 11, 828.

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