Abstract

Mechanism of stereoisomerism at the rotation of chelate rings of the bis-chelate tetracoordinated Ni(II) complexes is studied by the method of density functional theory [B3LYP/6-311++G(d,p)]. The reaction is shown to proceed with the change in multiplicity. Calculated energy barriers are consistent with the experimental data. The results obtained demonstrate the feasibility of the chosen approach for the theoretical simulation of intramolecular rearrangements of the transition metal complexes proceeding with the change in the system spin state.

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