Increasing and dispersing strain in pyrene-fused azaacenes


A new strategy to obtain distorted pyrene-fused azaacenes is reported. The careful alignment and selection of substituents give rise to highly twisted pyrene-fused azaacenes. A combined global and local theoretical analysis shows how the strain is generated and dispersed across the aromatic backbone. Furthermore, simulation of the observed optoelectronic properties shines light on the structural factors that govern the properties of twisted pyrene-fused azaacenes.






Mateos-Martin, J; Carini, M; Melle-Franco, M; Mateo-Alonso, A



This work was carried out with the support from the Basque Science Foundation for Science (Ikerbasque), POLYMAT, Diputacion Foral de Guipuzkoa, the University of the Basque Country (Grupo de Investigacio ' n GIU17/054), Gobierno de Espana (Ministerio de Economia y Competitividad CTQ2016-77970-R and FPI Grant BES-2017-080115), Gobierno Vasco (PIBA 2019-09 and BERC programme), the Portuguese Foundation for Science and Technology/MCTE through the project IF/00894/2015 and within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 & UIDP/50011/2020 and the authors also acknowledge technical and human support provided by SGIker of UPV/EHU and European funding (ERDF and ESF). This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 722951).

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