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- W2045224162 abstract "Density Functional Theory (DFT) was employed to investigate the dominant magnetic interactions in the [Cu(hfac) 2 N 3 TEMPO] n chain (hfac = hexafluoroacetylacetonate and N 3 TEMPO = 4-azido-2,2,6,6-tetramethylpiperidine-1-oxyl). This compound crystallizes with two copper(II) sites bridged coordinated in the axial positions by N 3 TEMPO radicals originating a chain. Short intermolecular contacts between nitroxide groups belonging to adjacent chains result in an effective pathway to magnetic interactions. DFT calculations show that intrachain magnetic interactions between the Cu2 center and the N 3 TEMPO radical are considerably weaker than intermolecular magnetic interactions between two N 3 TEMPO radicals. This result agrees with experimental data which show that the pathway for magnetic interaction does not coincide with the covalent skeleton, being indeed due to intermolecular contacts. DFT calculations were performed to determine the dominant magnetic pathway in the [Cu(hfac)2N3TEMPO]n chain showing the relevance of intermolecular short contacts to the magnetic behavior. ► The magnetic chain does not coincide with the covalent skeleton. ► DFT calculations are able to identify the magnetic interaction pathway. ► The interchain magnetic interaction occurs mediated by methyl groups." @default.
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- W2045224162 date "2012-10-01" @default.
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- W2045224162 title "Density Functional Theory as a tool to identify the dominant magnetic interactions in the [Cu(hfac)2(N3TEMPO)]n chain" @default.
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- W2045224162 doi "https://doi.org/10.1016/j.inoche.2012.07.037" @default.
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