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Solubility Characteristics of PCBM and C60
1Department of Chemistry and Biochemistry and ‡Department of Mathematics, College of Charleston , 66 George St., Charleston, South Carolina 29424, United States.
Solubility parameters for C60 and PCBM are anomalous due to solvent properties, not molecular structure. New methods highlight these solvent-driven irregularities, impacting cohesive energy density understanding.
Area of Science:
- Materials Science
- Physical Chemistry
- Organic Electronics
Background:
- Fullerenes like C60 and PCBM are crucial in organic electronics.
- Their solubility is often limited and dependent on specific solvent properties.
- Understanding solubility is key for processing and device fabrication.
Purpose of the Study:
- To investigate the anomalous solubility parameters of C60 and PCBM.
- To compare Functional Solubility Parameter (FSP) and Convex Solubility Parameter (CSP) methods with existing models.
- To clarify the role of solvent properties versus molecular structure in solubility.
Main Methods:
- Calculated FSP and CSP for C60 and PCBM using literature solubility data.
- Compared FSP/CSP results with Hansen Solubility Parameters (HSPs) and additive methods.
- Analyzed solubility using Linear Solvation Energy Relationship (LSER) models and COSMO-RS.
Main Results:
- FSP and CSP confirm unexpectedly high polar (δP) and hydrogen-bonding (δH) parameters for C60 and PCBM.
- These parameters are driven by the properties of good solvents, not the molecules themselves.
- Solubility parameters reflect solvent characteristics rather than the cohesive energy density of C60/PCBM.
Conclusions:
- The solubility of C60 and PCBM is significantly influenced by solvent polarity and hydrogen-bonding capabilities.
- Standard solubility parameter models may misrepresent molecular cohesive energy due to solvent effects.
- FSP and CSP methods effectively highlight these solvent-dominated solubility characteristics.
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