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Trans-dichlorotetrakis (1H-pyrazole-κN2) copper (II): Synthesis, crystal structure, hydrogen bonding graph-sets, vibrational and DFT studies

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Trans-dichlorotetrakis (1H-pyrazole-κN2) copper (II):

Synthesis, crystal structure, hydrogen bonding graph-sets,

vibrational and DFT studies

Authors

Amani Direm, Mahir Tursun, Cemal Parlak, Nourredine Benali-Cherif Publication date

2015/8/5 Journal

Journal of Molecular Structure Volume 1093 Pages 208-218 Publisher Elsevier Description

The copper complex [Cu(HPrz)4]Cl2 (HPrz = Pyrazole) was synthesized and its structure was

characterized by FT-IR, Raman and single-crystal X-ray diffraction (XRD) techniques. The structural conformers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the compound were examined by means of the density functional theory (DFT) method, the Becke-3-Lee–Yang–Parr (B3LYP) functional, the 6-311+G(3df,p) and lanl2dz basis sets. Reliable vibrational assignments were investigated by the potential energy distribution (PED) analysis. The compound crystallizes in the monoclinic space group C2/c with the unit cell parameters a = 13.5430 (10) Å, b = 9.1480 (10)

Å, c = 14.6480 (10) Å and β = 116.7° (5). There is a good agreement between the

theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally. The …

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