A1 Journal article (refereed)
Elaboration of a new 4-(4-nitrophenyl)piperazin-1-ium tetrakis(thiocyanato)-cobalt hydrate : Crystal structure, optical properties, quantum computational investigation, electrical and biological study (2025)

Abidi, K., Ahsin, A., Makhlouf, J., El Bakri, Y., Abuelizz, H. A., Al-Salahi, R., Valkonen, A., & Smirani, S. W. (2025). Elaboration of a new 4-(4-nitrophenyl)piperazin-1-ium tetrakis(thiocyanato)-cobalt hydrate : Crystal structure, optical properties, quantum computational investigation, electrical and biological study. Inorganica Chimica Acta, 575, Article 122438. https://doi.org/10.1016/j.ica.2024.122438

JYU authors or editors

Publication details

All authors or editors: Abidi, Khaoula; Ahsin, Atazaz; Makhlouf, Jawher; El Bakri, Youness; Abuelizz, Hatem A.; Al-Salahi, Rashad; Valkonen, Arto; Smirani, Sta Wajda

Journal or series: Inorganica Chimica Acta

ISSN: 0020-1693

eISSN: 1873-3255

Publication year: 2025

Publication date: 07/11/2024

Volume: 575

Article number: 122438

Publisher: Elsevier

Publication country: Italy

Publication language: English

DOI: https://doi.org/10.1016/j.ica.2024.122438

Publication open access: Not open

Publication channel open access: 

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/98716

Abstract

The preparation, spectroscopic, biological, and electrical characterization, in addition to the X-ray crystal structure investigation of a novel three-dimensional compound (C10H14N3O2)2 [Co(NCS)4].H2O ((NPP)2[Co(NCS)4].H2O) is reported. The synthesized compound crystallizes in the Pna21 space group. The structure comprises layers of cobalt (II) bridged by terminally bound thiocyanate-N ligand achieving distorted MN4 tetrahedron surroundings around the metal center. The vibrational modes of the functional groups were investigated using FT-IR measurements. Hirshfeld surface (HS) analysis and electronic structures calculations reveal the excellent reactivity and intermolecular interactions in stabilizing complex. The change transfer and NLO parameters were also computed using the DFT method. The study of the optical behavior reveals a high optical property. Explorations of impedance spectroscopy on (NPP)2[Co(NCS)4].H2O reveals fascinating electrical behavior which reveals that the Co complex component can be used as an electronic chip under certain conditions. The thermal analysis was used to confirm the crystal’s thermal stability. The compound’s antimicrobial activity suggested that the Cobalt complex acts as an inhibitor Agent against different types of bacteria.

Keywords: chemical synthesis; materials research; antimicrobial compounds; x-ray crystallography; density functional theory

Free keywords: materials chemistry; X-ray structure; DFT; impedance spectroscopy; antimicrobial activity

Contributing organizations

Ministry reporting: Yes

VIRTA submission year: 2024

Preliminary JUFO rating: 1