Theoretical calculations of the molecular interactions of polypyrrole oligomers doped with heptafluorotantalate ions

Polypyrrole is a conducting material that has a wide variety of applications, among them as an anti-corrosive recovering, as a solid electrolyte, as a sensor, as capacitor, and many others. Much research has been carried out about it, due to its high manipulability during its formation and the possibility to insert diverse metallic and non-metallic dopants inside its structure that give to the polymer the uses mentioned before.

The question of how the dopants interact with the polymer is not yet well understood, taking also in account that the development of this type of materials is relatively recent. In the specific context of this Docotoral thesis, various systems consisting of polypyrrole oligomers with  heptafluorotantalate ions were studied through DFT and Møller Plesset calculations, then submitted these to oxidised states in order to see the prevalent interactions on the material's structure. Later, these optimized structures were calculated surrounded by growing groups of solvent molecules (water and ACN) to observe the influence of these molecules over them, and later submitting the converged structures to oxidised states as well.


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