Abstract
Electron delocalization is studied in the ground singlet and first excited triplet states of azulene-containing helicenes. After showing that the compounds we study can be synthesized, we show that they exhibit a charge separation in the ground state, which does not appear in their triplet excited state. Then, magnetically induced properties (IMS3D and ACID) and electron density decomposition methods (EDDB) are used to rationalize aromaticity in these systems. For azulene-based helicenes larger than a critical size, that is, for more than six fused cycles, unexpected aromatic delocalization circuits appear. This feature is understood via the decomposition of the wavefunction on sets of carefully chosen local electronic structures and fragment orbital diagrams.
Published Version
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