화학공학소재연구정보센터
Inorganic Chemistry, Vol.42, No.26, 8803-8810, 2003
Elucidation of a Sc(I) complex by DFT calculations and reactivity studies
Sc(BrMgL)(2)Br (L = (R2NCH2CH2NCMe)(2)CH, 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 d(yz) orbital by a delta-acceptor linear combination of BrMgL ring orbitals. Investigation of the reactivity of Sc(BrMgL)2Br (L = (R2NCH2CH2NCMe)2CH, R = Et) with H2O.B(C6F5)(3) and (HOCH2)(2)CMe2, respectively, led to decomposition, with LMgBr being isolated in the latter case.