Mandal, Pravat K and Sinha, Bhabadyuti and Manoharan, PT and Ramasesha, S (1992) Theoretical studies of the spin states of macrocyclic aza-amido binuclear copper (II) complexes. In: Chemical Physics Letters, 191 (5). pp. 448-454.
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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.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to Elsevier science.|
|Department/Centre:||Division of Chemical Sciences > Solid State & Structural Chemistry Unit|
|Date Deposited:||30 May 2011 05:39|
|Last Modified:||30 May 2011 05:39|
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