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Journal Article
Research Support, Non-U.S. Gov't
Dithieno-Fused Polycyclic Aromatic Hydrocarbon with a Pyracylene Moiety: Strong Antiaromatic Contribution to the Electronic Structure.
Organic Letters 2017 Februrary 18
A synthetic route to dithieno-fused CP-PAHs with a pyracylene segment is reported. A combination of experimental and theoretical studies revealed a strong contribution of antiaromatic character to the electronic structure of this dithieno-fused CP-PAH. Anisotropy of current-induced density (ACID) calculations indicated a significantly increased paramagnetic ring current on the two pentagonal rings, which is more prominent than that of the dibenzo-fused analogue. Furthermore, enhanced electron affinity and a consequently decreased HOMO-LUMO gap were observed for this dithieno-fused CP-PAH.
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