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Russian Chemical Bulletin

, Volume 67, Issue 7, pp 1167–1172 | Cite as

Influence of non-bridging donor atoms on the value of exchange interaction in binuclear CuII complexes with bis-hydrazones based on 2,6-diformylphenol

  • I. N. Shcherbakov
  • S. I. Levchenkov
Article
  • 16 Downloads

Abstract

The quantum chemical simulation of exchange interaction according to the broken symmetry approach was performed for a series of binuclear CuII complexes containing the asymmetric exchange moiety based on bis-hydrazones of 2,6-diformylphenol. The calculated values were compared between themselves and with the experimental values of the exchange parameter 2J for the binuclear copper(II) complexes with bis-hydrazones based on 2,6-diformylphenol in order to reveal the influence pattern of the nature of nonbridging donor atoms X (O, N, S, and Se) onto the exchange interaction. The strength of exchange interaction of the antiferromagnetic type depends significantly on the nature of nonbridging donor atoms, increasing in the series of X = O, NH, S, and Se.

Key words

exchange interaction copper binuclear complexes density functional theory quantum chemical calculations broken symmetry approach 

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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Southern Federal UniversityRostov-on-DonRussian Federation
  2. 2.Southern Scientific CenterRussian Academy of SciencesRostov-on-DonRussian Federation

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