By: Fabrizia Negri | Università di Bologna, Dipartimento di Chimica ‘Giacomo Ciamician’ - Bologna, Italy
Where: Sala de Seminarios, 182
Abstract: Molecular materials are made by the assembly of specifically designed molecules to obtain bulk structures with desired solid-state properties, enabling the development of materials with tunable chemical and physical properties. These properties result from the interplay of intramolecular constituents and weak intermolecular interactions.
In recent years we have contributed to develop models and to derive structure-property relationships governing the electronic, optical and charge transport properties of organic molecular materials by combining computational studies of intra-molecular properties and inter-molecular interactions. In this presentation I will summarize our most recent results in three major areas: 1) advancements in understanding optoelectronic properties of conjugated chromophores displaying diradical character, which are building blocks for promising functional materials, 2) rationalization of the influence of intra- and intermolecular parameters governing charge transport in molecular materials, with specific attention to the ambipolar character of diradical organic semiconductors and 3) development and application of diabatization procedures for the analysis of exciton and excimer states in molecular aggregates to assess their J/H character and the role of charge-transfer states in photoinduced processes.
