647035-25-4Relevant academic research and scientific papers
Elucidation of a Sc(I) Complex by DFT Calculations and Reactivity Studies
Neculai, Ana-Mirela,Cummins, Christopher C.,Neculai, Dante,Roesky, Herbert W.,Bunkoczi, Gabor,Walfort, Bernhardt,Stalke, Dietmar
, p. 8803 - 8810 (2003)
Sc(BrMgL)2Br (L = (R2NCH2CH 2NCMe)2CH, R = H) was studied by DFT methods leading to the conclusion that this diamagnetic formal scandium(I) system enjoys stabilization of its Sc-based filled dyz orbital by a δ-acceptor linear combination of BrMgL ring orbitals. Investigation of the reactivity of Sc(BrMgL)2Br (L = (R2NCH 2CH2NCMe)2CH, R = Et) with H 2O·B(C6F5)3 and (HOCH 2)2CMe2, respectively, led to decomposition, with LMgBr being isolated in the latter case.
