Abstract
The splitting of the quasidegenerate electronic states in dinuclear bis[(1,3-dithiole-2-thione-4,5-dithiolato)-di-(carbonyl)-cyclopentadienyliron (II)] complex with the bridging, S–S coupled, dimerized sulfur-rich dithiolate ligands, [Fe(C5H5)(CO)2(C3S5-C3S5)Fe(C5H5)(CO)2] (I) was found by the means of Mössbauer spectroscopy and by the measurement of the temperature dependence of magnetic susceptibility in a wide temperature range from 2 K to 300 K. The experimental results were confirmed by the calculations of the singlet and triplet states of the complex, as well as of the distribution of spin density within the bounds of the DFT method in the B3LYP/6-31(dp)G basis. In the more stable triplet state, the spin density is significantly delocalized, which is a characteristic of olefindithiolate complexes.
Highlights
During the last decade the chemistry of 1,3-dithiole-2thione-4,5-dithiole complexes was developing rapidly
The interest was motivated above all by the possibility of preparation of molecular metals, superconductors, and magnetically ordered structures based on them [1,2,3]
The complex [Cu(SP)(mnt)] (SP = (–)sparteine (6R, 11S), mnt—maleonitriledithiolate) with a distorted tetrahedral geometry has been studied as a model of blue copper protein [8]
Summary
During the last decade the chemistry of 1,3-dithiole-2thione-4,5-dithiole complexes (dmit complexes) was developing rapidly. In previous paper [9] the mixed-ligand complex bis [(1,3-dithiole-2-thione-4,5-dithiolato)-di(carbonyl)-cyclopentadienyliron (II)] (I) and its crystal structure has been described (Figure 1). We performed a study of the complex by means of Mossbauer spectroscopy which is very sensitive to the changes of energy [11] and by the measurement of the temperature dependence of magnetic susceptibility in a wide temperature range from 2 K to 300 K.
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