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Mössbauer Spectroscopy and Theoretical Studies of Iron Bimetallic Complexes Showing Electrocatalytic Hydrogen Evolution.

08:00 EDT 6th May 2019 | BioPortfolio

Summary of "Mössbauer Spectroscopy and Theoretical Studies of Iron Bimetallic Complexes Showing Electrocatalytic Hydrogen Evolution."

Mössbauer spectroscopy and density functional theory (DFT) calculations are reported for the mononuclear Fe-nitrosyl complex [Fe( N, N'-bis(2-mercaptoethyl)-1,4-diazacycloheptane)NO] {[Fe(bme-dach)(NO)] (1)} and the series of dithiolate-bridged dinuclear complexes M-Fe(CO)Cp [M = Fe(bme-dach)(NO) (1-A), Ni(bme-dach) (2-A), and Co(bme-dach)(NO) (3-A)], in which M is a metallo-ligand to Fe(CO)Cp (Fe'). The latter is an organometallic fragment in which Fe is coordinated by one CO and one cyclopentadienyl ligand. Complexes 1-A and 2-A were previously shown to have electrocatalytic hydrogen evolution activity. Mononuclear {Fe-NO} complex 1, with overall spin of /, has an isomer shift of 0.23(2) mm/s [Δ E = 1.37(2) mm/s] and magnetic hyperfine couplings of {-38 T, -26.8 T, 8.6 T}. In complexes 2-A and 3-A, Fe'(CO)Cp has a diamagnetic ground state and δ = 0.33(2) mm/s (Δ E ≈ 1.78 mm/s), consistent with a low-spin Fe site. In contrast, in complex 1-A, M = Fe(bme-dach)(NO) (i.e., complex 1) the magnetic hyperfine interactions of both metallo-ligand, M, and low-spin Fe' are perturbed and Fe' exhibits small magnetic hyperfine interactions, although its isomer shift and quadrupole splittings are largely unaltered. The DFT calculations for 1-A are in agreement with the paramagnetism observed for the Fe'(CO)Cp iron site.

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Name: Inorganic chemistry
ISSN: 1520-510X
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