Effect of the fifth coordination site on the spin states of bis(benzoylacetylacetanato)bispyridinedicopper(II) complex

✍ Scribed by Pravat K. Mandal; P.T. Manoharan

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 686 KB
• Volume: 210
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)87054-7

✦ Synopsis

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 Parker-Parr-Pople (PPP) approximation. The singlettriplet energy gap depends upon the exchange interaction (Koo) of the bridging oxygen atom. The results of this 1 Z-orbital, 18electron system are compared with those of a IO-orbital, ICelectron 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 singlettriplet energy gap and spin and charge density on the copper(N) atoms. The results indicate that K,, which is sensitive to geometry, plays a decisive role in determining the excitation gap.