Abstract
Polycyclic Odd Alternant Hydrocarbons (POAHs) exhibit a characteristic electronic distribution that differs from that of non‐alternant hydrocarbons like naphthalene. We analyze how these electronic differences modify the bonding scenario and haptotropic migrations in a POAH complex. Specifically, we examine manganese(I) complexes with mono‐functionalized phenalenide, varying both the position and nature of the substituent. We found that the prefered position of the substituent depends on the nature of the functional group. π electron‐donor groups favor the β position, while π electron‐withdrawing prefer the α position in the phenalenide. Contrary to alternat PAHs, such as naphthalene, the ∇2ρ(r) depicts the bond scenario of these manganese(I)‐POAH complexes, consisting in α position as charge donor atoms, and β positions as charge acceptor atoms.
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