Abstract
DFT B3LYP/6-311+G* density functional calculations for a model of the thermal degradation of 1.1'-diacetylferrocene show that at the first stage, redox disproportionation of 1.1'-diacetylferrocene proceeds with traces of water and the formation of unstable coordinatively unsaturated 17-electron compounds. It is established that the decomposition of these compounds under conditions of the dehydration of resin products results in the formation of magnetite.
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This work was supported by the Russian Science Foundation, project no. 17-73-30036.
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Babin, V.N., Belousov, Y.A., Borisov, Y.A. et al. DFT Calculations of the Thermal Destruction of 1,1'-Diacetyl Ferrocene. Russ. J. Phys. Chem. 96, 1010–1014 (2022). https://doi.org/10.1134/S003602442205003X
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DOI: https://doi.org/10.1134/S003602442205003X