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Effects of Heterocyclic Ring Fusion and Chain Elongation on Chiroptical Properties of Polyaza[9]helicene: A Computational Study.

In the present work, the effect of lateral and helical extensions on the physical and chiroptical properties of azahelicenes is reported. Starting with the experimentally reported polyaza[9]helicene (9Ha), three derivatives, two with laterally fused electron-withdrawing rings and the third with larger helical length, are designed. For the excited-state properties such as UV-vis and CD spectra, performances of different DFT functionals are evaluated by comparing the energies and characters of the excited states against the ADC(2) results. CPL properties are calculated at DFT level. Among the three designed systems, pyrazine-based 9HaP shows an improved gCPL value compared to that for parent 9Ha. However, quinoxaline-based 9HaQ is found to be the worst CPL emitter with the lowest dissymmetry factor. The helically extended derivative, 11Ha, shows good CPL results, but gCPL remains smaller than that for the parent system. The CPL results are analyzed in terms of electric dipole transition moment (EDTM) and magnetic dipole transition moment (MDTM) vectors, and angles between these two vectors.