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.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call