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Se presenta la capacidad de las técnicas de modelización molecular basadas en métodos de la química cuántica para predecir la estructura molecular y electrónica de polímeros conductores. Concretamente, se discute la aplicabilidad de estas herramientas computacionales al estudio de diferentes aspectos del politiofeno y sus derivados: geometría molecular y planaridad, cambios estructurales producidos por el dopado, propiedades electrónicas y desarrollo de nuevos materiales conductores. The ability of molecular modeling techniques based on quantum chemical methods to predict the molecular and electronic structure of organic conducting polymers is examined. More specifically, we report on the applicability of these computational tools to study different aspects of polythiophene and its derivatives: molecular geometry and planarity, the structural changes induced by the doping process, the electronic properties and the design of new conducting materials

La modelización molecular como herramienta para el diseño de nuevos polímeros conductores