Portal de Periódicos da CAPES

Ab initio calculation of the electronic structure of the Ni(CN)42− ion

1971; Elsevier BV; Volume: 10; Issue: 5 Linguagem: Inglês

10.1016/0009-2614(71)87028-8

1873-4448

Jean Demuynck, A. Veillard, G. Vinot,

Magnetism in coordination complexes

The electronic structure of the ion Ni(CN)42− in its ground and first excited states is described by an ab initio SCF MO calculation. Formation of the complex in its ground state implies a large charge transfer corresponding to σ-bonding, but only a very small charge transfer due to π back-donation. The transitions of lowest energy are found to be d-d transitions which would appear as rather unfavourable on the basis of orbital energy considerations.