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The electronic structure and magnetic properties of poly(m-phenylcarbene) |
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| Authors: | Kazuyoshi Tanaka Tokushige Shichiri and Tokio Yamabe |
| Institution: | Department of Hydrocarbon Chemistry and Division of Molecular Engineering, Faculty of Engineering, Kyoto University, Sakyo-ku, Kyoto 606 Japan |
| Abstract: | The electronic structure and the magnetic properties of the ferromagnetic organic polymer poly (m-phenylcarbene ) was studied by application of the unrestricted Hartree-Fock (UHF) crystal orbital (CO) method. In comparison with the restricted Hartree-Fock (RHF) result, it was revealed that the ferromagnetic state is more stable than the non-magnetic state. According to a detailed energy analysis, the stability originates from both the triplet spin configuration at the carbene centre and the delocalized π spins in an antiferromagnetic fashion over the phenyl ring. |
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