Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes

The electronic structure of several mono­(1,1′-diamido­ferrocene) uranium complexes (NNR)­UX2 (NNR = fc­(NR)2, fc = 1,1′-ferrocenediyl, R = SiMe3, SitBuMe2, SiMe2Ph, X = I, CH2Ph), (NNTBS)­UI­(OAr) (OAr = 2,6-di-tert-butylphenoxide), and (NNTBS)­U­(CH2Ph)­(OAr) was investigated by electrochemistry, electronic absorption and vibrational spectroscopy, and DFT calculations. Similar metrical parameters were observed for (NNTBS)­U­(CH2Ph)2 and (NNDMP)­U­(CH2Ph)2 (and also for the previously reported (NNTMS)­UI2­(THF), (NNTBS)­UI2­(THF), and (NNTBS)­U­(CH2Ph)­(OAr)) that translate in similar DFT parameters (bond orders, metal charges) despite some small differences observed by electrochemistry and IR or electronic absorption spectroscopy.