Title of article
Elucidation of a Sc(I) Complex by DFT Calculations and Reactivity Studies
Author/Authors
Roesky، Herbert W. نويسنده , , Neculai، Dante نويسنده , , Neculai، Ana Mirela نويسنده , , Stalke، Dietmar نويسنده , , Cummins، Christopher C. نويسنده , , Bunkoczi، Gabor نويسنده , , Walfort، Bernhardt نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2003
Pages
-8802
From page
8803
To page
0
Abstract
Sc(BrMgL)2Br (L = (R2NCH2CH2NCMe)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 (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)2CMe2, respectively, led to decomposition, with LMgBr being isolated in the latter case.
Keywords
molecular processes , molecular data , ISM: molecules
Journal title
INORGANIC CHEMISTRY
Serial Year
2003
Journal title
INORGANIC CHEMISTRY
Record number
67255
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