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

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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Abstract

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
Publication:	Chemical Physics Letters
Publisher:	Elsevier science
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
URI:	http://eprints.iisc.ac.in/id/eprint/37774

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