Heavy-atom tunnelling in Cu(ii)N6 complexes: theoretical predictions and experimental manifestation

Abstract

The degenerate rearrangement on Jahn–Teller distorted metal complexes is a promising reaction for the observation of significant heavy atom quantum mechanical tunnelling. Herein, a family of Cu(II)–N₆ complexes are theoretically proven to exhibit rapid dynamical Jahn–Teller tunneling even close to the absolute zero. The manifestation of our predictions apparently appeared in solid state EPR experimental measurements on [Cu(en)₃]SO₄ more than 40 years ago, without the authors realizing that it was a quantum outcome.