The incorporation of heteroatoms into polycyclic aromatic hydrocarbons (PAHs) is a promising and appealing approach to create hybrid graphenoid structures. These structures, when composed solely of C(sp2) atoms, may present challenges in synthesis using conventional in-solution methods and can be susceptible to chemical instability under ambient conditions. The preparation and study of extended acenes face significant limitations due to their inherent instability and low solubility. However, to overcome these challenges and unlock new possibilities, various synthetic methods and stabilisation strategies have been developed, enabling access to extended PAHs with diverse topologies. In the context of the MSCA action, the experienced researcher (Dr. Beatrice Berionni Berna) joined Prof. Davide Bonifazi's research lab at the University of Vienna, Austria. The primary focus of her work involved incorporating oxygen atoms directly into the acene backbone, starting from different building blocks (peri-xanthenoxanthene, methoxynaphthalene, and tetraarylporphyrins), resulted in pyrano-fused structures with distinct molecular geometries, electronic structures, and material properties, towards the application of the new improved structures in organic electronics, and sensing applications. The co-planarisation of the oxygen lone pair of the fused pyrano moiety with the p electronic system of the PAHs has been proven to enable a more efficient -extension, producing an electron rich set of O-fused structures with an increasing electron donating character compared to the all-carbon congener. During the action, the experienced researcher had received computational training using Vienna Scientific Cluster (VSC).
