Elucidation of a Sc(I) complex by DFT calculations and reactivity studies
2003 | journal article. A publication with affiliation to the University of Göttingen.
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Elucidation of a Sc(I) complex by DFT calculations and reactivity studies
Neculai, A. M.; Cummins, C. C.; Neculai, D.; Roesky, H. W.; Bunkoczi, G.; Walfort, B. & Stalke, D. (2003)
Inorganic Chemistry, 42(26) pp. 8803-8810. DOI: https://doi.org/10.1021/ic034947o
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Details
- Authors
- Neculai, A. M.; Cummins, C. C.; Neculai, D.; Roesky, H. W.; Bunkoczi, G.; Walfort, B.; Stalke, Dietmar
- 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.
- Issue Date
- 2003
- Status
- published
- Publisher
- Amer Chemical Soc
- Journal
- Inorganic Chemistry
- ISSN
- 0020-1669
