What is it about?
The electronic structure of the main structural fragment of binuclear technetium chloroacetate cluster Tc2(CH3COO)4Cl was calculated for the first time by Xα-discrete variation method in the SCF approximation. The results of the calculation of the parent structure K3[Tc2Cl8]·2H2O are given for comparison. The estimated charges and atomic configuration, the contributions of valence 5s(5p) orbitals, bond strengths, and valence electron densities of the cluster agree well with the experimental IR spectroscopic, X-ray diffraction, and X-ray photoelectron spectroscopic data. The magnetic properties of the clusters are mainly determined by prevailing contribution of 4d electrons of Tc to the partially occupied frontier MO. Analysis of the molecular structure of the chloroacetate cluster and of the type of Tc-Cl and Tc-O bonds suggests formation of a polymeric chain [Tc2(CH3COO)4Cl] n but not isolated ions [Tc2(CH3COO)4+...Cl-].
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Why is it important?
The compounds of this structure are eagerly formed during electrochemical reduction of Tc on acetic acid media/
Perspectives
Understanding could provide better manipulation in electrochemical technology of Tc
Prof Konstantin Ed. German
Frumkin Institute of Physical Chemistry and Electrochemistry RAS
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This page is a summary of: , Radiochemistry, January 2003, Springer Science + Business Media,
DOI: 10.1023/a:1026004007952.
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