Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic Semiconductors

We discuss here the relationship between the structure of a set of halogenated and cyanated molecules containing the rubicene moiety and a set of relevant electronic properties related to the optoelectronic and semiconductor character of these systems, namely, frontier molecular orbital shape and energy levels, electron affinity, ionization potential, reorganization energy, and electronic coupling between neighboring dimers, calculated over experimental (X-ray) or simulated crystal structures. To do it, we always employ accurate and validated density functional theory methods. The obtained results will be compared with some reference organic semiconductor systems, in order to determine the potential use of the studied compounds in the fabrication of optoelectronic devices.