Please use this identifier to cite or link to this item: https://scholar.ptuk.edu.ps/handle/123456789/566
Title: Crystal interactions, computational, spectral and thermal analysis of (E)-N'-(thiophen-2-ylmethylene)isonicotinohydrazide as O-N-S-tridentate schiff base ligand
Authors: Warad, Ismail
Bsharat, Odey
Tabti, Salima
Djedouani, Amel
Al-Nuri, Mohammed
Al-Zaqri, Nabil
Kumara, Karthik
Lokanath, Neartur
Amereih, Sameer
Abu-Reidah, Ibrahim
Keywords: Spectral
Crystal structure
O-N-S-Schiff base
DFT-Calculations
Issue Date: 5-Jun-2019
Publisher: Elsevier
Abstract: he work here focusing on the synthesize of a novel (E)-N'-(thiophen-2-ylmethylene)-isonicotinohydrazide as polydentate O-N-S-tridentate Schiff base ligand derived from isonicotinohydrazide and their complexation with CuCl2 center. The structure of O-N-S-ligand was determined by XRD-crystal diffraction and characterized by IR, UV–Vis., CHN-EA, EDX, 1H and 13C-NMR spectroscopy. The DFT/NMR, IR, UV–Vis and optimized structure parameters of the free ligand were matched with their corresponding exp. spectral. The XRD-packing intermolecular has been correlated with the computed Hirshfeld surface analysis (HSA) and MEP-calculation. The Mulliken population and NPA charge analysis, HOMO/LUMO, DOS and global reactivity descriptor quantum parameters (GRD) of the (E)-N'-(thiophen-2-ylmethylene)isonicotinohydrazide ligand were also computed under B3LYP/6-311G(d) theory. The coordination of the ligand to Cu(II) centered were monitored by EDX, FT-IR and UV–Visible analysis. The thermal stability of free ligand and its Cu(II)-complex were evaluated by TG-analysis.
URI: https://scholar.ptuk.edu.ps/handle/123456789/566
ISSN: 0022-2860
Appears in Collections:Applied science faculty

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