Coordination complexes of 4-methylimidazole with ZnII and CuII in gas phase and in water: a DFT study View Full Text


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Article Info

DATE

2016-12

AUTHORS

Malek Boukallaba, Boutheïna Kerkeni, Christine Lepetit, Dorothée Berthomieu

ABSTRACT

A quantum chemistry study of mononuclear metal coordination with four 4-methylimidazole ligands (4-MeIm) was investigated. The four complexes [Cu(4-MeIm)4]2+, [Cu(4-MeIm)4, H2O]2+, [Zn(4-MeIm)4]2+ and [Zn(4-MeIm)4, H2O]2+ were studied with particular attention to the Nπ or Nτ possible coordinations of the 4-MeIm ring with the metals, using different DFT methods. The results suggest that the Nτ coordination of 4-MeIm ring to ZnII or CuII is more favorable whatever the level of calculation. In contrast, the addition of one water molecule in the first coordination sphere of the metal ions provides five-coordinated complexes showing no Nπ or Nτ preferences. There is good agreement between the DFT-calculated structure and those available experimentally. When metal ions are four-fold coordinated, they adopt a tetrahedral geometry. When CuII and ZnII are five-fold coordinated, highly symmetric structures or intermediate structures are calculated. Similar energies are calculated for different structures, suggesting flat potential energy surfaces. The addition of implicit solvent modifies the calculated first coordination sphere, especially for [Cu(4-MeIm)4, H2O]2+ structures. The QTAIM and ELF topological analyses of the interaction between CuII and the neutral ligands, clearly indicate a dative bonding with a strong ionic character. More... »

PAGES

301

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-016-3167-x

DOI

http://dx.doi.org/10.1007/s00894-016-3167-x

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1002449288

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/27913928


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46 schema:description A quantum chemistry study of mononuclear metal coordination with four 4-methylimidazole ligands (4-MeIm) was investigated. The four complexes [Cu(4-MeIm)<sub>4</sub>]<sup>2+</sup>, [Cu(4-MeIm)<sub>4</sub>, H<sub>2</sub>O]<sup>2+</sup>, [Zn(4-MeIm)<sub>4</sub>]<sup>2+</sup> and [Zn(4-MeIm)<sub>4</sub>, H<sub>2</sub>O]<sup>2+</sup> were studied with particular attention to the Nπ or Nτ possible coordinations of the 4-MeIm ring with the metals, using different DFT methods. The results suggest that the Nτ coordination of 4-MeIm ring to Zn<sup>II</sup> or Cu<sup>II</sup> is more favorable whatever the level of calculation. In contrast, the addition of one water molecule in the first coordination sphere of the metal ions provides five-coordinated complexes showing no Nπ or Nτ preferences. There is good agreement between the DFT-calculated structure and those available experimentally. When metal ions are four-fold coordinated, they adopt a tetrahedral geometry. When Cu<sup>II</sup> and Zn<sup>II</sup> are five-fold coordinated, highly symmetric structures or intermediate structures are calculated. Similar energies are calculated for different structures, suggesting flat potential energy surfaces. The addition of implicit solvent modifies the calculated first coordination sphere, especially for [Cu(4-MeIm)<sub>4</sub>, H<sub>2</sub>O]<sup>2+</sup> structures. The QTAIM and ELF topological analyses of the interaction between Cu<sup>II</sup> and the neutral ligands, clearly indicate a dative bonding with a strong ionic character.
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