A DFT study of the electronic spectrum of the alpha-keggin anion [Co(II)W(12)O(40)](6-)

Inorganic Chemistry
Joan Miquel MaestreClaude Daul

Abstract

Multiplet splittings for several excited configurations of [Co(II)W(12)O(40)](6-) were calculated using DFT methods. In agreement with the experimental interpretation of the spectrum the calculations found that the first strong band corresponds to Co d-d transitions, but it is worth noting that superposed to these transitions there are charge transfer transitions from cobalt to tungsten. The calculations also showed the importance of Jahn-Teller distortions in the excited states. With the exception of the consequences derived from a smaller splitting of d cobalt orbitals the d-d spectrum of [CoCl(4)](2-) is similar to that of the more complex Keggin anion. Finally, the energy of the bielectronic transition (4)A(2) --> (4)T(1)(P) was estimated via an approximate procedure based on ligand field theory.

Citations

Apr 16, 2016·Inorganic Chemistry·Elliot N GlassCraig L Hill
Jul 28, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Milton N JacksonDarren W Johnson
Mar 5, 2015·Physical Chemistry Chemical Physics : PCCP·Magda Pascual-BorràsJosep M Poblet
Mar 8, 2014·Chemistry : a European Journal·Elliot N GlassCraig L Hill
Aug 14, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Zhong-Ling LangLi-Zhu Hao
Jul 13, 2006·The Journal of Physical Chemistry. a·Xavier LópezJosep M Poblet

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