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Theoretical studies of the spin states of macrocyclic aza-amido binuclear copper (II) complexes

By Pravat K Mandal, Bhabadyuti Sinha, PT Manoharan and S Ramasesha


The spin and charge excitation gaps and charge and spin density distributions have been studied in macrocyclic binuclear aza-amido copper (II) complexes employing a model Hamiltonian. The spin gaps depend on the σ-orbital occupancies, and for small gaps, the exchange integral between the σ orbitals of the bridging oxygen atoms, KOO, which is sensitive to geometry, determines the low-lying spin excitations. The singlet—singlet gaps also depend upon the σ-orbital occupancy but are weakly dependent upon KOO

Topics: Solid State & Structural Chemistry Unit
Publisher: Elsevier science
Year: 1992
DOI identifier: 10.1016/0009-2614(92)85407-2
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