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- W1969224713 abstract "Abstract The origin of intermolecular magnetic interactions of benzyl radical dimers (BRDs), which are key models of molecule-based magnetic materials, has been investigated by complete active space (CAS) SCF calculations. Effective exchange integrals (J-values) were obtained in combination with Heisenberg model. The results have been discussed on the basis of the extended McConnell (EM) model proposed by us. For the face-to-face stacking BRD, the J-value was negative, indicating anti-ferromagnetic interaction, because of the SOMO–SOMO overlap (OO) effect. On the other hand, J-value showed the ferromagnetic interaction for the para-stacking mode, because of the spin polarization (SP) plus electron correlation (EC). The CASSCF results are wholly consistent with the EM model." @default.
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- W1969224713 date "2003-03-01" @default.
- W1969224713 modified "2023-09-26" @default.
- W1969224713 title "Theoretical studies on contributions of SOMO–SOMO and other couplings to the magnetic interaction in radical clusters" @default.
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- W1969224713 doi "https://doi.org/10.1016/s0379-6779(02)00356-9" @default.
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