Molecular engineering of carboranylpyrroles: Application of electronic structure calculations to design thermally-resistant conducting polymers

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Conference Proceeding

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In the present study, systematic electronic structure calculations of a series of novel, thermally-resistant monoand di-carboranyl-substituted polypyrroles were performed and the effect of different combinations of substituents and spacers on the HOMO-LUMO gap was investigated. It was demonstrated that polymer conductivity is not significantly affected by carboranyl substitution, while it is greatly influenced by the aromaticity and the electron-withdrawing character of the spacer connecting the carborane cage to the polymer backbone. This allows the design of new thermally stable polymers with enhanced conductive abilities. Taking into account, polymer's vibrational freedom, solubility, biological compatibility and complexity of the synthesis, new improved polypyrrole candidate for experimental synthesis was proposed.

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World Renewable Energy Forum, WREF 2012, Including World Renewable Energy Congress XII and Colorado Renewable Energy Society (CRES) Annual Conferen

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