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- W2904171034 abstract "Abstract Five new mononuclear iron(II) tris ‐ligand complexes, and four solvatomorphs, have been made from the azine‐substituted 1,2,4‐triazole ligands ( L azine ): [Fe II ( L pyridazine ) 3 ](BF 4 ) 2 ( 1 ), [Fe II ( L pyrazine ) 3 ](BF 4 ) 2 ( 2 ), [Fe II ( L pyridine ) 3 ](BF 4 ) 2 ( 3 ), [Fe II ( L 2pyrimidine ) 3 ](BF 4 ) 2 ( 4 ), and [Fe II ( L 4pyrimidine ) 3 ](BF 4 ) 2 ( 5 ). Single‐crystal XRD and solid‐state magnetometry reveal that all of them are low‐spin (LS) iron(II), except for solvatomorph 5 ⋅4 H 2 O. Evans method NMR studies in CD 2 Cl 2 , (CD 3 ) 2 CO and CD 3 CN show that all are LS in these solvents, except 5 in CD 2 Cl 2 (consistent with L 4pyrimidine imposing the weakest field). Cyclic voltammetry in CH 3 CN vs. Ag/0.01 m AgNO 3 reveals an, at best quasi‐reversible, Fe III/II redox process, with E pa increasing from 0.69 to 0.99 V as the azine changes: pyridine< pyridazine<2‐pyrimidine<4‐pyrimidine< pyrazine. The observed E pa values correlate linearly with the DFT calculated HOMO energies for the LS complexes." @default.
- W2904171034 created "2018-12-22" @default.
- W2904171034 creator A5008940295 @default.
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- W2904171034 creator A5062599949 @default.
- W2904171034 creator A5089291681 @default.
- W2904171034 creator A5090942275 @default.
- W2904171034 date "2018-12-28" @default.
- W2904171034 modified "2023-10-16" @default.
- W2904171034 title "Predictable Electronic Tuning By Choice of Azine Substituent in Five Iron(II) Triazoles: Redox Properties and DFT Calculations" @default.
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