Chemical Physics Letters, Vol.639, 211-216, 2015
On molecular and electron structures of neutral and charged forms of a dinuclear zinc(II) complex with diphenylamine ligands
Electron structure and optimal geometries of neutral, anionic and cationic radical forms of bis((mu(2)-diphenylamido)-diphenylamido-zinc(II)) complex in the lowest spin states are investigated using B3LYP method. The centrosymmetric neutral complex prefers an electron addition over its removal. In this way created anion radical undergoes to a symmetry descent due to pseudo-Jahn-Teller effect resulting in a separation of a zinc(II)diphenylamine unit where the most spin density is concentrated. An increased reactivity of this non-centrosymmetric anion radical is concluded. Any zinc-zinc bonding in neutral as well as in charged complexes under study is excluded. (C) 2015 Elsevier B.V. All rights reserved.