The influence of the Jahn-Teller effect and of heteroligands on the reactivity of Cu2+.
Experimentally hardly accessible Jahn-Teller inversions and the influence of heteroligands on the reactivity of Cu2+ are characterized by ab initio QM/MM MD simulations of Cu2+ ion and its amino complexes in water.
Schwenk
Christian F
CF
Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Rode
Bernd M
BM