Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States
作者： Michael Bendikov , Hieu M. Duong , Kyle Starkey , K. N. Houk , Emily A. Carter
DOI: 10.1021/JA048919W
关键词: Diradical 、 Hexacene 、 Electron localization function 、 Singlet state 、 Electronic structure 、 Heptacene 、 Open shell 、 Computational chemistry 、 Molecular physics 、 Chemistry 、 Ground state
摘要: A series of oligoacenes from benzene to decacene were studied computationally with DFT and CASSCF methods. In contrast to the common view that acenes are closed-shell systems …
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