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Elucidation of a Sc(I) complex by DFT calculations and reactivity studies
ISSN
0020-1669
Date Issued
2003
Author(s)
DOI
10.1021/ic034947o
Abstract
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.