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The atomic doping of open-shell nanographenes enables the precise tuning oftheir electronic and magnetic state, which is crucial for their promisingpotential applications in optoelectronics and spintronics. Among thisintriguing class of molecules, triangulenes stand out with their size-dependentelectronic properties and spin states, which can also be influenced by thepresence of dopant atoms and functional groups. However, the occurrence ofJahn-Teller distortions in such systems can have a crucial impact on theirtotal spin and requires further theoretical and experimental investigation. Inthis study, we examine the nitrogen-doped aza-triangulene series via acombination of density functional theory and on-surface synthesis. We identifya general trend in the calculated spin states of aza-[n]triangulenes of varioussizes, separating them into two symmetry classes, one of which featuresmolecules that are predicted to undergo Jahn-Teller distortions that reducetheir symmetry and thus their total spin. We link this behavior to the locationof the central nitrogen atom relative to the two underlying carbon sublatticesof the molecules. Consequently, our findings reveal that centrally-dopedaza-triangulenes have one less radical than their undoped counterparts,irrespective of their predicted symmetry. We follow this by demonstrating theon-surface synthesis of {\pi}-extended aza-[5]triangulene, a large member ofthe higher symmetry class without Jahn-Teller distortions, via a simpleone-step annealing process on Cu(111) and Au(111). Using scanning probemicroscopy and spectroscopy combined with theoretical calculations, we provethat the molecule is positively charged on the Au(111) substrate, with ahigh-spin quintet state of S = 2, the same total spin as undoped neutral[5]triangulene.

Topological design and synthesis of high-spin aza-triangulenes without Jahn-Teller distortions