Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit. III. Possibility of high-spin polymer

摘要: Because it has been well-known that the effective exchange interaction of spins is much larger within a molecule than between molecules, very important to design high-spin polymers linking molecules with each other as constituent unit obtain molecule-based ferromagnetic materials high transition temperature. Experimental efforts synthesize such extended in one- or two-dimensions have made recent years while theoretical treatment infinite behind sense no study electronic and magnetic structure calculations by ab initio periodic approaches exists until now. We examined properties m-phenylene related organic radicals density functional molecular orbital methods monomer units Part I II this series, since already confirmed experimentally theoretically coupling leads spins. I...