Spin-State-Switching Rearrangements of Bis(dioxolene)-Bridged CrCo Complexes: A DFT Studyстатья
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Дата последнего поиска статьи во внешних источниках: 3 февраля 2022 г.
Аннотация:Among a series of computationally investigated CrCo dinuclear compounds with redox-active bridging bis(dioxolenes) and ancillary tetradentate N-donor bases, the complexes prone to manifest spin-crossover or valence tautomerism have been revealed. Data obtained open possibilities for the targeted design of new systems – building blocks for molecular electronics devices.Density functional theory calculations (UTPSSh/6-311++G(d,p)) of electronic structure, energy characteristics and magnetic properties of a series of heterometallic CrCo complexes comprising redox-active bis(dioxolene) bridging ligands (3,3,3’,3’-tetramethyl-5,6,5’,6’-tetrahydroxy-1,1’-spiro-bis(indan) and 2,3,6,7-tetrahydroxy-9,10-dimethyl-9,10-dihydro-9,10-ethanoanthracene) and ancillary tetradentate nitrogen-containing bases (tris(2-pyridylmethyl)amine and N,N′-dialkyl-2,11-diaza[3.3]-(2,6)pyridinophane derivatives) were performed. The compounds prone to manifest spin-state switching rearrangements involving cobalt centre have been revealed. Analysis of the results obtained and their comparison with those found previously open wide prospects for the purposeful search for a broad variety of new magnetically bistable heterometallic dinuclear paramagnetic species with a prospect of useful application in the design of smart dynamic materials.