Inorganic Chemistry, Vol.38, No.17, 3931-3934, 1999
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)
Jahn-Teller parameters have been calculated for a macrobicyclic cage complex of copper(II) having a CuN6 chromophore by using the density functional, theory. Comparison of the calculated Values with the corresponding experimental 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.