Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 3(18), p. 2242-2249, 2016
DOI: 10.1039/c5cp06844d
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Theoretical modeling of the L 2,3 -edge X-ray absorption spectra of Mn(acac) 2 and Co(acac) 2 complexes
Journal article published in 2016 by
Silvia Carlotto,
Mauro Sambi,
Andrea Vittadini 
,
Maurizio Casarin
,
Maurizio Casarin
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Abstract
Mn(acac)2 and Co(acac)2 L2,3-edge spectra were successfully modeled by the DFT/ROCIS method. Both Mn(ii) and Co(ii) have a distorted tetrahedral environment and, similarly to other M(ii) complexes, the higher EE side of L3 and L2 includes states, which involve MLCT transitions.