Synthesis, crystal structure, thermal analysis, and DFT calculations of molecular copper(II) chloride complexes with bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane

Elizaveta Lider, Taisiya Sukhikh, Anton Smolentsev, Evgeny Semitut, Evgeny Filatov, Andrei Potapov

Research output: Contribution to journal › Article

Abstract

Two binuclear coordination compounds of Cu(II) chloride with the bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane (Pz 4 ) of the composition [Cu 2 (µ 2 -Pz 4 )(DMSO) 2 Cl 4 ]·4H 2 O and [Cu 2 (µ 2 -Pz 4 )(DMSO) 2 Cl 4 ]∙2DMSO were prepared and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction, and powder diffraction analysis. It was shown that in contrast to silver(I) and copper(II) nitrates, copper(II) chloride forms discrete complexes instead of coordination polymers. The supramolecular structure of the complex [Cu 2 (µ 2 -Pz 4 )(DMSO) 2 Cl 4 ]·4H 2 O with lattice water molecules is formed by OH···Cl and OH···O hydrogen bonds. Density functional theory (DFT) calculations of vibrational frequencies of the ligand and its copper(II) complex allowed for assigning IR bands to specific vibrations.

Original languageEnglish
Article number222
JournalCrystals
Volume9
Issue number4
DOIs
Publication statusPublished - 1 Apr 2019

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Ethane
Dimethyl Sulfoxide
ethane
Thermoanalysis
Density functional theory
thermal analysis
Crystal structure
chlorides
Ligands
density functional theory
Copper
copper
ligands
crystal structure
synthesis
Vibrational spectra
Chemical analysis
coordination polymers
Silver
diffraction

Keywords

  • 1,1,2,2-tetrakis(pyrazol-1-yl)ethane
  • Binuclear complexes
  • Bitopic ligand
  • Copper(II) chloride
  • Crystal structure
  • Thermogravimetric analysis

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

Cite this

Synthesis, crystal structure, thermal analysis, and DFT calculations of molecular copper(II) chloride complexes with bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane. / Lider, Elizaveta; Sukhikh, Taisiya; Smolentsev, Anton; Semitut, Evgeny; Filatov, Evgeny; Potapov, Andrei.

In: Crystals, Vol. 9, No. 4, 222, 01.04.2019.

Research output: Contribution to journal › Article

Lider, E, Sukhikh, T, Smolentsev, A, Semitut, E, Filatov, E & Potapov, A 2019, 'Synthesis, crystal structure, thermal analysis, and DFT calculations of molecular copper(II) chloride complexes with bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane', Crystals, vol. 9, no. 4, 222. https://doi.org/10.3390/cryst9040222
Lider E, Sukhikh T, Smolentsev A, Semitut E, Filatov E, Potapov A. Synthesis, crystal structure, thermal analysis, and DFT calculations of molecular copper(II) chloride complexes with bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane. Crystals. 2019 Apr 1;9(4). 222. https://doi.org/10.3390/cryst9040222
Lider, Elizaveta ; Sukhikh, Taisiya ; Smolentsev, Anton ; Semitut, Evgeny ; Filatov, Evgeny ; Potapov, Andrei. / Synthesis, crystal structure, thermal analysis, and DFT calculations of molecular copper(II) chloride complexes with bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane. In: Crystals. 2019 ; Vol. 9, No. 4.
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abstract = "Two binuclear coordination compounds of Cu(II) chloride with the bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane (Pz 4 ) of the composition [Cu 2 (µ 2 -Pz 4 )(DMSO) 2 Cl 4 ]·4H 2 O and [Cu 2 (µ 2 -Pz 4 )(DMSO) 2 Cl 4 ]∙2DMSO were prepared and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction, and powder diffraction analysis. It was shown that in contrast to silver(I) and copper(II) nitrates, copper(II) chloride forms discrete complexes instead of coordination polymers. The supramolecular structure of the complex [Cu 2 (µ 2 -Pz 4 )(DMSO) 2 Cl 4 ]·4H 2 O with lattice water molecules is formed by OH···Cl and OH···O hydrogen bonds. Density functional theory (DFT) calculations of vibrational frequencies of the ligand and its copper(II) complex allowed for assigning IR bands to specific vibrations.",
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AB - Two binuclear coordination compounds of Cu(II) chloride with the bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane (Pz 4 ) of the composition [Cu 2 (µ 2 -Pz 4 )(DMSO) 2 Cl 4 ]·4H 2 O and [Cu 2 (µ 2 -Pz 4 )(DMSO) 2 Cl 4 ]∙2DMSO were prepared and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction, and powder diffraction analysis. It was shown that in contrast to silver(I) and copper(II) nitrates, copper(II) chloride forms discrete complexes instead of coordination polymers. The supramolecular structure of the complex [Cu 2 (µ 2 -Pz 4 )(DMSO) 2 Cl 4 ]·4H 2 O with lattice water molecules is formed by OH···Cl and OH···O hydrogen bonds. Density functional theory (DFT) calculations of vibrational frequencies of the ligand and its copper(II) complex allowed for assigning IR bands to specific vibrations.

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