title: Dithieno-Fused Polycyclic Aromatic Hydrocarbon with a Pyracylene Moiety: Strong Antiaromatic Contribution to the Electronic Structure.
abstract: 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.
authors.affiliation: Institute for Chemical Research, Kyoto University , Uji, Kyoto 611-0011, Japan.
authors.lastname: Chaolumen
authors.affiliation: Institute for Chemical Research, Kyoto University , Uji, Kyoto 611-0011, Japan.|PRESTO, Japan Science and Technology Agency (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan.
authors.forename: Michihisa
authors.identifier: 0000-0002-5479-2993
authors.initials: M
authors.lastname: Murata
authors.affiliation: Institute for Chemical Research, Kyoto University , Uji, Kyoto 611-0011, Japan.
authors.forename: Atsushi
authors.identifier: 0000-0003-1430-0947
authors.initials: A
authors.lastname: Wakamiya
authors.affiliation: Institute for Chemical Research, Kyoto University , Uji, Kyoto 611-0011, Japan.
authors.forename: Yasujiro
authors.identifier: 0000-0003-0287-0299
authors.initials: Y
authors.lastname: Murata