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1.	Massie, Allyssa A., et al. (författare) Structural Characterization of a Series of N5-Ligated MnIV-Oxo Species 2020 Ingår i: Chemistry - A European Journal. - : Wiley. - 0947-6539 .- 1521-3765. ; 26:4, s. 900-912 Tidskriftsartikel (refereegranskat)abstract Analysis of extended X-ray absorption fine structure (EXAFS) data for the MnIV-oxo complexes [MnIV(O)(DMMN4py)]2+, [MnIV(O)(2pyN2B)]2+, and [MnIV(O)(2pyN2Q)]2+ (DMMN4py=N,N-bis(4-methoxy-3,5-dimethyl-2-pyridylmethyl)-N-bis(2-pyridyl)methylamine; 2pyN2B=(N-bis(1-methyl-2-benzimidazolyl)methyl-N-(bis-2-pyridylmethyl)amine, and 2pyN2Q=N,N-bis(2-pyridyl)-N,N-bis(2-quinolylmethyl)methanamine) afforded Mn=O and Mn−N bond lengths. The Mn=O distances for [MnIV(O)(DMMN4py)]2+ and [MnIV(O)(2pyN2B)]2+ are 1.72 and 1.70 Å, respectively. In contrast, the Mn=O distance for [MnIV(O)(2pyN2Q)]2+ was significantly longer (1.76 Å). We attribute this long distance to sample heterogeneity, which is reasonable given the reduced stability of [MnIV(O)(2pyN2Q)]2+. The Mn=O distances for [MnIV(O)(DMMN4py)]2+ and [MnIV(O)(2pyN2B)]2+ could only be well-reproduced using DFT-derived models that included strong hydrogen-bonds between second-sphere solvent 2,2,2-trifluoroethanol molecules and the oxo ligand. These results suggest an important role for the 2,2,2-trifluoroethanol solvent in stabilizing MnIV-oxo adducts. The DFT methods were extended to investigate the structure of the putative [MnIV(O)(N4py)]2+⋅(HOTf)2 adduct. These computations suggest that a MnIV-hydroxo species is most consistent with the available experimental data.

Massie, Allyssa A., et al. (författare)
Structural Characterization of a Series of N5-Ligated MnIV-Oxo Species
2020
Ingår i: Chemistry - A European Journal. - : Wiley. - 0947-6539 .- 1521-3765. ; 26:4, s. 900-912
Tidskriftsartikel (refereegranskat)abstract
- Analysis of extended X-ray absorption fine structure (EXAFS) data for the MnIV-oxo complexes [MnIV(O)(DMMN4py)]2+, [MnIV(O)(2pyN2B)]2+, and [MnIV(O)(2pyN2Q)]2+ (DMMN4py=N,N-bis(4-methoxy-3,5-dimethyl-2-pyridylmethyl)-N-bis(2-pyridyl)methylamine; 2pyN2B=(N-bis(1-methyl-2-benzimidazolyl)methyl-N-(bis-2-pyridylmethyl)amine, and 2pyN2Q=N,N-bis(2-pyridyl)-N,N-bis(2-quinolylmethyl)methanamine) afforded Mn=O and Mn−N bond lengths. The Mn=O distances for [MnIV(O)(DMMN4py)]2+ and [MnIV(O)(2pyN2B)]2+ are 1.72 and 1.70 Å, respectively. In contrast, the Mn=O distance for [MnIV(O)(2pyN2Q)]2+ was significantly longer (1.76 Å). We attribute this long distance to sample heterogeneity, which is reasonable given the reduced stability of [MnIV(O)(2pyN2Q)]2+. The Mn=O distances for [MnIV(O)(DMMN4py)]2+ and [MnIV(O)(2pyN2B)]2+ could only be well-reproduced using DFT-derived models that included strong hydrogen-bonds between second-sphere solvent 2,2,2-trifluoroethanol molecules and the oxo ligand. These results suggest an important role for the 2,2,2-trifluoroethanol solvent in stabilizing MnIV-oxo adducts. The DFT methods were extended to investigate the structure of the putative [MnIV(O)(N4py)]2+⋅(HOTf)2 adduct. These computations suggest that a MnIV-hydroxo species is most consistent with the available experimental data.

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