Abstract
Electron structure and optimal geometries of neutral, anionic and cationic radical forms of bis((μ2-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.
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