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Practical two-dimensional high-spin organic polymers are newly designed and the electronic structures are examined on the basis of the ab initio two-dimensional unrestricted Hartree–Fock crystal orbital (UHF-CO) method. The present polymers can be oxidized up to six electrons per unit cell, and it is predicted that the three-electron and six-electron oxidations per unit cell lead to the high-spin...
In order to investigate the possibility of spin-polarized conducting polymers, quantum chemical calculations were performed for oligomer model compounds of some promising polymers carrying spin-containing units. Upon one-electron oxidation, it was confirmed that the high-spin-correlation takes place for 2-site model compounds. For 3-site and 4-site model compounds, the spin-correlation was found to...
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