Theoretical characterisation of the origin of symmetry distortions in TpCuCl complexes

Authors
Cucurull-Sanchez, L Maseras, F Lledos, A
Citation
L. Cucurull-sanchez et al., Theoretical characterisation of the origin of symmetry distortions in TpCuCl complexes, INORG CH C, 3(11), 2000, pp. 590-593
Citations number
13
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
INORGANIC CHEMISTRY COMMUNICATIONS
ISSN journal
13877003 → ACNP
Volume
3
Issue
11
Year of publication
2000
Pages
590 - 593
Database
ISI
SICI code
1387-7003(200011)3:11<590:TCOTOO>2.0.ZU;2-A
Abstract
IMOMM(Becke3LYP:MM3) calculations on the [Tp(tBu)]CuCl and [Tp(tBu.Me)]CuCl complexes show that the non-symmetrical arrangement observed around the Cu (II) centre is essentially controlled by a Jahn-Teller effect, and rather i ndependent of the sterical demands of the particular tris(pyrazolyl)borate ligands. (C) 2000 Elsevier Science S.A. All rights reserved.