Product Details of 1271-51-8, Academic researchers, R&D teams, teachers, students, policy makers and the media all rely on us to share knowledge that is reliable, accurate and cutting-edge. In a document type is Article, and a compound is mentioned, 1271-51-8, name is Vinylferrocene, introducing its new discovery.
We present here the results of a synchrotron radiation-excited UV-photoemission investigation and density functional theory calculations on a structurally related series of organometallic free molecules: ethylferrocene (EtFC), vinylferrocene (VFC), and ethynylferrocene (EFC). This seriesexemplifies the electronic interactions operating when the CC substitue nt group of an aromatic ring is bound to the substrate surface atoms, from a single CC bond to the double and triple CC bond ? systems which are still able to preserve substrate-molecule conjugation. A detailed assignment of the gas phase valence photoelectron spectra is discussed, providing new data on the electronic structure of EtFC and EFC and offering a partial reinterpretation of previous assignments on VFC. The broken symmetry of ferrocene caused by the monosubstitution has notable effectson the removal of the molecular orbital (MO) degeneracy which is found to be especially remarkable for the ferrocenelike e1? MOs. This ef fect is ascribed to the interaction between the aromatic cyclopentadyenyl ring and the substituent through ? hyperconjugation and ? -conjugation mechanisms depending on the nature of the hydrocarbon moiety and its conformational geometry. The vertical ionization energy values of the highest occupied MO for the alkylferrocene and ferrocene free molecules linearly correlate with the redox potential in acetonitrile for ferrocene and the corresponding hybrids obtained by covalently anchoring the free molecule on silicon.
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Reference：
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion