Abstract
In this paper we report geometries, magnetic and vibrational spectroscopic properties of croconate complexes [M(C5O5)(H2O)4] (M= Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) calculated at the Density Functional Theory level. The ground state of all complexes was found to be of high spin, in accordance with the experimental proposal. The calculated structures and vibrational frequencies were also in agreement with experiment, even though comparisons were made with the solid state structure. The calculated nonlinear optical (NLO) properties were for all the compounds analyzed, using the Time Dependent Hartree-Fock (TDHF) method within the static approach, suggesting that these transition metal complexes might be considered as lead molecules to the development of novel based-molecular materials.
Highlights
Croconate (C5O5)2– is one of the monocyclic ions of the oxocarbon series [(CnOn)2–], where the derivatives with n equal to 3-6 constitute the main representatives (Figure 1)
The structures for the croconate complexes with first row transition metals have been described in the literature as a polymeric infinite chain, with two metal ions being coordinated to oxocarbon ligand (Figure 3a)
Our results with the B3P86 functional are in better agreement with the magnetic susceptibility and EPR measurements that show the croconate complexes with the divalent metal ions as high-spin species.[23]
Summary
Croconate (C5O5)2– is one of the monocyclic ions of the oxocarbon series [(CnOn)2–], where the derivatives with n equal to 3-6 constitute the main representatives (Figure 1).
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