Alyona A Starikova

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The possibility of employing the mechanism of intramolecular electron transfer between metal and ligand centers in the valence tautomeric complexes formed as electrically neutral 2 : 1 adducts of Co(II) diketonates and redox-active tetradentate di-o-quinones, for quantum information processing, has been computationally studied using the DFT(More)
Density functional theory (DFT) computational modeling [B3LYP*/6-311++G(d,p)] of a series of potentially valence tautomeric (VT) dinuclear 2:1 adducts of CoII bis-acetylacetonate, bis-trifluoroacetylacetonate and bis-hexafluoroacetylacetonate with redox-active tetradentate di-o-iminoquinone ligands has been performed. The significant energy preference of(More)
It has been shown that the computationally designed bimetallic complexes formed as the adducts of Co(II) diketonates and salicylaldiminates with Fe(II) chelates of 1,10-phenanthroline-5,6-dione are susceptible to the synchronized thermally induced intramolecular rearrangements between their electromeric forms LSCo(III)-SQ-LSFe(II), LSCo(III)-SQ-HSFe(II),(More)
Theoretical investigations to evaluate the viability of extended nonmetal atom chains on the basis of molecular models with the general formula Mn F4n+2 (M=S and Se) and corresponding solid-state systems exhibiting direct SS or SeSe bonding were performed. The proposed high-symmetry molecules were found to be minima on the potential energy surface for all(More)
A new concept for the structural design of valence tautomeric (VT) metal complexes involving the formation of stable adducts of a tetracoordinate transition metal complex with a suitable bidentate redox-active ligand has been computationally studied using the DFT B3LYP*/6-311++G(d,p) method. The calculations, performed on a series of adducts of Co(II)(More)
The biochemical and immunological indicators were examined in 109 pyelonephritis children kept on the diet which included therapeutic preserves containing, apart from certain food ingredients, a complex of vitamins and tinctures of medicinal grasses. Therapeutic preserves were discovered to have a beneficial effect on the time course of the clinical(More)
A total of 25 normal children and 131 children with iron-deficiency anemia (IDA) were investigated, 53 out of 131 IDA patients served as controls and received a standard food ration for children suffering from IDA, the rest received nutrition containing medicinal canned food. The following paraclinical parameters were evaluated in all the children(More)
In this Review we present examples of clusters, molecules, and solid-state compounds, for which the use of σ-aromaticity and σ-antiaromaticity concepts is essential for understanding of chemical bonding. We show that the bonding patterns in these σ-aromatic and σ-antiaromatic compounds are similar to those of the corresponding π-aromatic and π-antiaromatic(More)
The approach to the employment of the mechanism of valence tautomerism (VT) for the design of molecular 2-qubit quantum gates has been extended to adducts 5-8 of Co(II) bis-(malonates), bis-(acetylacetonates), bis-(hexafluoroacetylacetonates) and bis-(trifluoroacetylacetonates) with tetradentate tetraone (cyclic di-o-quinones) redox-active(More)
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