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• W2293343555 endingPage "1203" @default.
• W2293343555 startingPage "1197" @default.
• W2293343555 abstract "The stereo electronic effects as well as hydrogen bonding effects of imidazole, pyridine and 2,6-dimethylpyridine as N-donor axial ligands on the C–H oxidation activity of high-valent manganese(V)–oxo meso-tetraphenylporphyrin (TPP) and meso-tetrakis(pentaflourophenyl)porphyrin (TPFPP), are investigated by DFT calculations. The electronic and steric properties of axial donors and porphyrin ligands affected on the activation energy of cyclohexane hydroxylation as well as the Mn–O bond strength of the oxo species in transition state. Imidazole with the strong [Formula: see text]-donating ability and the least steric hindrance showed greater co-catalytic activity than those of pyridine and in particularly hindered 2,6-Me 2 pyridine in the presence of simple [(TPP)MnO][Formula: see text]. Nevertheless, the C–H bond activation by hindered and electron-deficient perfluorinated catalyst [(TPFPP)MnO][Formula: see text] is in the order of pyridine >2, 6-Me 2 pyridine >imidazole. AIM analysis showed hydrogen bonding (HB) between the C–H [Formula: see text] bonds of pyridine (C[Formula: see text]-H of ring) and 2,6-Me 2 Py (C[Formula: see text]-H of methyl groups) with ortho-C–F bond of phenyl rings of TPFPP in Mn[Formula: see text]O species (C–H…..F–C hydrogen bond) which might be responsible for this unusual behavior. These results are supported by natural bond orbital (NBO) analysis." @default.
• W2293343555 created "2016-06-24" @default.
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• W2293343555 date "2015-11-01" @default.
• W2293343555 modified "2023-10-14" @default.
• W2293343555 title "Significant hydrogen-bonding effect on the reactivity of high-valent manganese(V)–oxo porphyrins in C–H bond activation: A DFT study" @default.
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• W2293343555 doi "https://doi.org/10.1142/s1088424615501035" @default.
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