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Title: Effect of the fifth coordination site on the spin states of bis(benzoylacetylacetanato)bispyridinedicopper(II) complex
Authors: Mandal, P.K.
Manoharan, P.T.
Issue Date: 1993
Citation: Chemical Physics Letters, 210(June), 463-470
Abstract: The spin and charge excitation gap and spin density have been calculated for bis(benzoylacetylacetanato)bispyridinedicopper(II) using a valence bond basis and model Hamiltonian based on the Pariser-Parr-Pople (PPP) approximation. The singlet-triplet energy gap depends upon the exchange interaction (Koo) of the bridging oxygen atom. The results of this 12-orbital, 18-electron system are compared with those of a 10-orbital, 14-electron system, viz. bis(benzoylacetylacetanato)dicopper(II), the latter without axial ligation. Changing the nitrogen to oxygen in the fifth coordination site does not seem to affect the singlet-triplet energy gap and spin and charge density on the copper(II) atoms. The results indicate that Koo, which is sensitive to geometry, plays a decisive role in determining the excitation gap. ? 1993.
ISSN: 92614
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