Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations

Yıldırım, Erol
Peretic, Matthew J.
Pasquinelli, Melissa A.
Mathers, Robert T.
Partition coefficients (LogP) help to quantify hydrophobicity, which can be used to guide the design of polymer electrolytes with properties. Thus, this study combined synthetic experiments and modeling to produce polyester electrolytes that solubilize lithium salts. These polyester electrolytes were derived from natural sources and polymerized with different ratios of polyols (diglycerol, glycerol, and diethylene glycol) and citric acid in the presence of lithium salts (LiTf and LiTFSI). The Fisher esterification produced homogeneous, cross-linked films with high optical transparency, whereas the lithium salts increased glass transition temperatures. The LogP values of monomers and the resulting polyesters were predicted using cheminformatics tools and indicate changing diglycerol to glycerol or diethylene glycol alters the hydrophobicity. Comparison of different molecular modeling methods with predicted LogP values demonstrate that LogP values are a reliable means of tailoring physical and chemical properties of these polymer electrolytes. Additionally, LogP values greatly benefit from being extremely less expensive from a computational standpoint as well as more convenient for calculating precursory quantitative information.


Soluble Alkyl Substituted Poly(3,4-Propylenedioxyselenophene)s: A New Platform For Optoelectronic Materials
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Optical and electrochemical properties of regiosymmetric and soluble alkylenedioxyselenophene-based electrochromic polymers, namely poly(3,3-dibutyl-3,4-dihydro-2H-seleno pheno [3,4-b][1,4]dioxephine) (PProDOS-C(4)), poly(3,3-dihexyl-3,4-dihydro-2H-selenopheno[3,4-b][1,4]dioxephine) (PProDOS-C(6)), and poly(3,3-didecyl-3,4-dihydro-2H-selenopheno[3,4-b][1,4]dioxephine) (PProDOS-C(10)), are highlighted. It is noted that these unique polymers have low bandgaps (1.57-1.65 eV), and they are exceptionally stable ...
Simultaneous and Sequential Synthesis of Polyaniline-g-poly(ethylene glycol) by Combination of Oxidative Polymerization and CuAAC Click Chemistry: A Water-Soluble Instant Response Glucose Biosensor Material
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A novel approach for the in situ synthesis of conjugated polyaniline-poly(ethylene glycol) graft copolymer (PA-g-PEG) by the combination of oxidative polymerization and copper catalyzed azide alkyne cycloaddition (CuAAC) click reaction is described. The method pertains to the reduction of the CuBr2 catalyst during the oxidative copolymerization of aniline and aminophenyl propargylether to Cu(I) species, which catalyze the CuAAC reaction between thus formed polyaniline with pendant alkyne groups and independ...
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Bis(4-bromo-2,6-dichlorophenoxo) ethylenediamine copper(II) complex has been polymerized using electro-initiation by constant potential electrolysis, in dimethylformamide-tetrabutylammonium fluoroborate solvent-supporting electrolyte couple, at room temperature under air or N2. The process leads to low molecular weight (5.6 x 10(3)) linear poly(dichlorophenylene oxide). The structures of the polymers were determined by H-1-NMR and C-13-NMR. The kinetics of the polymerization were followed by in situ cycl...
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Citation Formats
E. Yıldırım, M. J. Peretic, M. A. Pasquinelli, and R. T. Mathers, “Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations,” MACROMOLECULES, pp. 7868–7876, 2016, Accessed: 00, 2020. [Online]. Available: