Competition Between One- and Two-Electron Unimolecular Reactions of Late 3d-Metal Complexes [(Me3SiCH2)nM]- (M = Fe, Co, Ni, Cu; n = 2 - 4).

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Tác giả: Lisa Hetzel, Konrad Koszinowski, Torben Kühl, Christopher J Stein

Ngôn ngữ: eng

Ký hiệu phân loại: 005.754 Network databases

Thông tin xuất bản: Germany : Angewandte Chemie (International ed. in English) , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 713219

 Although organometallic complexes of the late 3d elements are known to undergo both one- and two-electron reactions, their relative propensities to do so remain poorly understood. To gain direct insight into the competition between these different pathways, we have analyzed the unimolecular gas-phase reactivity of a series of well-defined model complexes [(Me3SiCH2)nM]- (M = Fe, Co, Ni, Cu
  n = 2 - 4). Applying a combination of tandem-mass spectrometry, quantum-chemical computations, and statistical rate theory calculations, we find several different fragmentation reactions, among which the homolytic cleavage of metal-carbon bonds and radical dissociations are particularly prominent. In all cases, these one-electron reactions are entropically favored. For the ferrate and cobaltate complexes, they are also energetically preferred, which explains their predominance in the corresponding fragmentation experiments. For [(Me3SiCH2)4Ni]- and, even more so, for [(Me3SiCH2)4Cu]-, a concerted reductive elimination as a prototypical two-electron reaction is energetically more favorable and gains in importance. [(Me3SiCH2)3Ni]- is special in that it has two nearly degenerate spin states, both of which react in different ways. A simple thermochemical analysis shows that the relative order of the first and second bond-dissociation energies is of key importance in controlling the competition between radical dissociations and concerted reductive eliminations.
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