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

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 language	English
Article number	222
Journal	Crystals
Volume	9
Issue number	4
DOIs	https://doi.org/10.3390/cryst9040222
Publication status	Published - 1 Apr 2019

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

Access to Document

10.3390/cryst9040222

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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, 9(4), [222]. https://doi.org/10.3390/cryst9040222

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

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title = "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",

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. ",

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

author = "Elizaveta Lider and Taisiya Sukhikh and Anton Smolentsev and Evgeny Semitut and Evgeny Filatov and Andrei Potapov",

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AU - Smolentsev, Anton

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AU - Filatov, Evgeny

AU - Potapov, Andrei

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