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- W4220793529 abstract "A DFT computational study of electronic structure, energy characteristics and magnetic properties of a series of the dinuclear iron complexes with 6,6′-[piperazine-1,4-diyl-bis(methylene)]bis[3,5-di-tert-butyl-pyrocatechol] and terminal tetradentate N-donor bases (tris(2-pyridylmethyl)amine and N,N'-dialkyl-2,11-diaza[3.3]-(2,6)pyridinophane derivatives) was performed. All the found electronic states were predicted to be paramagnetic. The relative energies of the isomers of the studied complexes were ascertained to be determined by the structural peculiarities of the ancillary nitrogen-containing ligands. The compounds prone to manifest a thermally initiated spin-crossover phenomenon were revealed. Synthetic availability of the proposed species opens up wide prospects for obtaining new promising magnetically active systems." @default.
- W4220793529 created "2022-04-03" @default.
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- W4220793529 date "2022-05-01" @default.
- W4220793529 modified "2023-10-03" @default.
- W4220793529 title "A computational search for spin-crossover in bis(catecholate) diiron complexes" @default.
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- W4220793529 doi "https://doi.org/10.1016/j.comptc.2022.113693" @default.
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