Spin Distribution in Electron-Rich Piano-Stool Iron(III) Pyridylalkynyl Radical Cations Containing [(eta(2)-dppe)(eta(5)-C5Me5)FeC C](+) End Groups. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Organometallics Année : 2010

Spin Distribution in Electron-Rich Piano-Stool Iron(III) Pyridylalkynyl Radical Cations Containing [(eta(2)-dppe)(eta(5)-C5Me5)FeC C](+) End Groups.

Résumé

This experimental and theoretical contribution is aimed at investigating the electronic structure of cationic electron-rich ethynylpyridyl Fe(III) derivatives of the formula [(η2-dppe)(η5-C5Me5)FeC≡C(x-C5H4N)][PF6] (x = 4, 3, 2; 1a−c[PF6]) and [(η2-dppe)(η5-C5Me5)FeC≡C(2,5-C5H3NX)][PF6] (X = Cl, Br; 2a,b[PF6]). The Mössbauer, NMR, and ESR characterization of these paramagnetic species are reported and discussed in connection with DFT results. Special emphasis is put on the electronic effect of the nitrogen atom and of the halogen substituent on the spin distribution within the pyridyl unit. It is shown that 1H NMR constitutes a straightforward empirical way to investigate the slight changes in spin distribution taking place on the heteroaryl ring.
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Dates et versions

hal-00496187 , version 1 (29-06-2010)

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Frédéric Paul, Floriane Malvolti, Grégory da Costa, Sylvie Le Stang, Frederic Justaud, et al.. Spin Distribution in Electron-Rich Piano-Stool Iron(III) Pyridylalkynyl Radical Cations Containing [(eta(2)-dppe)(eta(5)-C5Me5)FeC C](+) End Groups.. Organometallics, 2010, 29 (11), pp.2491-2502. ⟨10.1021/om100173x⟩. ⟨hal-00496187⟩
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