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

✍ Scribed by Pravat K. Mandal; Bhabadyuti Sinha; P.T. Manoharan; S. Ramasesha

• Book ID: 103036056
• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 424 KB
• Volume: 191
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85407-2

✦ Synopsis

The spin and charge excitation gaps and charge and spin density distributions have been studied in macrocyclic binuclear azaamido copper (II) complexes employing a model Hamiltonian. The spin gaps depend on the o-orbital occupancies, and for small gaps, the exchange integral between the cr 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 c-orbital occupancy but are weakly dependent upon Koo.