Structure of Bromotrinitrosyl Iron, [Fe(NO)3Br], and DFT Calculations of the Structures of [Fe(NO)3X] (X = Cl,Br, I) |
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Authors: | Wolfgang Beck Thomas M Klaptke Peter Mayer |
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Institution: | Wolfgang Beck,Thomas M. Klapötke,Peter Mayer |
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Abstract: | Bromotrinitrosyl iron was prepared by passing a stream of nitrogen monoxide over a mixture of iron dibromide and iron powder at elevated temperatures. It readily loses NO to give (ON)2Fe(μ‐Br)Fe(CO)2]. The structure of freshly obtained Fe(NO)3Br] was determined by X‐ray diffraction at 200 K and shows (distorted) tetrahedral coordination with N–Fe–N and N–Fe–Br angles of 107.9(2)° and 111.0(2)° and bent Fe–N–O groups (162.5(6)°). The DFT calculations in the series Fe(NO)3X] (X = Cl, Br, I) reproduce well the experimental structural parameters and vibrational frequencies. |
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Keywords: | Nitrosyl Iron Bromide Halide Crystal structure DFT calculations |
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