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- W2029081750 abstract "We have theoretically studied the stable spin state of selected heteroatom-substituted π-conjugated systems. We employed several treatments of Hückel approaches, ab initio calculations, and a Neel state (Heisenberg−Ising) model consideration. All of them elucidate the fact that the different heteroatom arrangements in the π system cause the different spin-stable states of the singlet and the triplet. The possibility of the singlet−triplet instable state is further predicted. These treatments also reveal that the π-electron deficiency due to the replaced group III atom functions as a spin hole and that the excess π electron due to the replaced group V atom functions as a spin cap. We theoretically demonstrate these features via quinodimethane isomers in which two carbon atoms are replaced by heteroatoms, boron and nitrogen." @default.
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- W2029081750 date "2004-03-01" @default.
- W2029081750 modified "2023-09-27" @default.
- W2029081750 title "Theoretical Possibility of the Variety of Ground-State Spin Arrangements Created by the Spin Hole and Spin Cap in a π-Conjugated System" @default.
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- W2029081750 doi "https://doi.org/10.1021/jp0307102" @default.
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