A density functional approach to the Jahn-Teller effect of [Cu(en)(3)](2+)as a model for a macrobicyclic cage complex of copper(II)

Authors
Kundu, TK Bruyndonckx, R Daul, C Manoharan, PT
Citation
Tk. Kundu et al., A density functional approach to the Jahn-Teller effect of [Cu(en)(3)](2+)as a model for a macrobicyclic cage complex of copper(II), INORG CHEM, 38(17), 1999, pp. 3931
Citations number
25
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
INORGANIC CHEMISTRY
ISSN journal
00201669 → ACNP
Volume
38
Issue
17
Year of publication
1999
Database
ISI
SICI code
0020-1669(19990823)38:17<3931:ADFATT>2.0.ZU;2-J
Abstract
Jahn-Teller parameters have been calculated for a macrobicyclic cage comple x of copper(II) having a CuN6 chromophore by using the density functional, theory. Comparison of the calculated Values with the corresponding experime ntal data shows an excellent agreement. The lowest energy on the adiabatic potential surface for the CuN6 chromophore of this complex corresponds to C -2 symmetry resulting from a tetragonally elongated D-3 symmetry with a(2)b (1) occupation.