IMOMM(Becke3LYP:MM3) calculations on the [Tp(tBu)]CuC1 and [Tp(tBu),(Me)]CuC1 complexes show that the non-symmetrical arrangement observed around the Cu(II) centre is essentially controlled by a Jahn-Teller effect, and rather independent of the sterical demands of the particular tris(pyrazolyl)borate ligands. © 2000 Elsevier Science S.A.
|Journal||Inorganic Chemistry Communications|
|Publication status||Published - 1 Jan 2000|
- Hybrid calculations
- Jahn-Teller distortion