Inducing open-shell ground state in conjugated hydrocarbons (piMagPAH)

The aim of this project is to use methods of computational chemistry to understand the fundamental effects that govern the development of open-shell structures in polycyclic aromatic hydrocarbons. We will analyze the effect of extending indenofluorenes via various means and quantify the effect of different structural changes. Then, we will form conjugated macrocycles from the viable extended indenofluorenes and study the effect of the change from linear to circular topology of the molecular structure. We will also study the transition from aromatic to quinoid structure in linear conjugated polymers in connection with the properties of monomeric units, linkers, and spacers. In this project, we will employ a wide variety of methods, including density functional theory, model Hamiltonians, and multireference methods to account for many-body effects. We will also calculate properties, that can be directly compared to experiments. With this project, we hope to offer a solid theoretical base for a rational design of novel materials with tailored properties.