Local aromaticity of the lowest-lying singlet States of [N]acenes (N = 6-9).
The local aromaticities of the six-membered rings in the two lowest-lying singlet states of [n]acenes (n = 6-9) have been assessed by means of three probes of local aromaticity based on structural, magnetic, and electron delocalization properties. Important differences between the local aromaticities of the closed-shell and diradical singlet electronic states are found. Thus, while the inner rings have the largest aromatic character in the closed-shell singlet states, the outer rings become the most aromatic for the diradical singlet states.
Poater
Jordi
J
Bofill
Josep M
JM
Alemany
Pere
P
Solà
Miquel
M