Preparation and characterization of conductive polyimide-graft-polyaniline

A proficient metaheuristic approach viz., particle swarm optimization coupled with negative factor counting technique and inverse iteration method has been employed for designing novel binary and ternary copolymers based on thiophene, pyrrole and furan skeletons. A comparative study of the electronic structures and conduction properties of neutral heterocyclic copolymers and their benzene substituted analogues is inferred using the band structure results derived from ab-initio Hartree-Fock crystal orbital calculations. The band gap value decreases as a result of substitution on the polymer backbone due to increased quinoid contributions which is expected to enhance the intrinsic conductivity of the resulting copolymers. In general, it has been found that HOMO energies have a more decisive influence than LUMO energies on the relative fraction of constituents of the respective low band gap copolymers. The trends in the electronic properties of the respective copolymers are also verified and discussed with the help of density of states. These results can help streamline scrupulous synthetic efforts providing a potent route for molecular engineering of sustainable and efficient electronic materials.

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Computational atomistic blueprinting of novel conducting copolymers using particle swarm optimization

Thakral

Bakhshi

2014

J Comput Aided Mol Des

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Facile synthesis of polyaniline nanostructures with effective electromagnetic interference shielding performance

Qiu

Zhang

Wen

2018

J Mater Sci: Mater Electron

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Biobased transparent polyimides with excellent solubility and mechanical properties using myo-inositol derived diamines

Zhang

Zhou

et al. 2018

Reactive and Functional Polymers

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Preparation and characterization of conductive polyimide-graft-polyaniline

Cited by 4 publications

References 21 publications

Computational atomistic blueprinting of novel conducting copolymers using particle swarm optimization

Computational atomistic blueprinting of novel conducting copolymers using particle swarm optimization

Facile synthesis of polyaniline nanostructures with effective electromagnetic interference shielding performance

Biobased transparent polyimides with excellent solubility and mechanical properties using myo-inositol derived diamines

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