Self-assembly, physico-chemical characterization, biological, virtual screening, and computational approach of novel 2-amino pyridine derivatives
Makhlouf, J., El Bakri, Y., Saravanan, K., Valkonen, A., & Smirani, W. (2023). Self-assembly, physico-chemical characterization, biological, virtual screening, and computational approach of novel 2-amino pyridine derivatives. Journal of Molecular Structure, 1281, Article 135049. https://doi.org/10.1016/j.molstruc.2023.135049
Published in
Journal of Molecular StructureAuthors
Date
2023Access restrictions
Embargoed until: 2025-07-01Request copy from author
Copyright
© 2023 Elsevier
Two novel compounds, [Zn(SCN)4] (C5H7N2)2 (I) and (C5H7N2)NCS (II), were successfully synthesized and grown at room temperature by slow evaporation. The investigation of compound's properties was occurred using various techniques such as IR, thermal analysis, and single X-ray analysis. X-ray diffraction shows that both compounds (I) and (II) crystallizes in the monoclinic system with the space group P 21/c." Compound (I) contains a distorted tetrahedral [Zn(SCN)4] anions. According to crystal packing analysis, the [Zn(NCS)4]2− anions and 2-aminopyridine cations are linked via N–H...S hydrogen bonds. Compound (II) consolidates the stacking of the crystal by forming an intriguing three-dimensional network via N–H...N, C–H...S, C–H...π, and π...π intermolecular interactions between 2-aminopyridinium and NCS. The vibrational modes of the various functional groups contained in both compounds were investigated using FT-IR. Hirshfeld surface analysis was performed to investigate the short contacts and hydrogen bonds in the compounds. To get further insights into the molecular properties, NLO, NBO, electrostatic potential, molecular orbital, and QTAIM analyses were performed. Explorations of impedance spectroscopy on (I) and (II) reveal fascinating electrical behavior. It is a useful material for the development of photonic and non-linear optical devices due to the increased dielectric constant and dielectric loss with frequency variation. In the [273–623 K] ranking, the thermal behavior shows a phase transition and the decomposition of both complexes. Finally, the compound's antioxidant activity was tested to reveal a high chelating power which is confirmed by ESP values around sulfur atoms and the QTAIM and NCI-RDG calculation.
...
Publisher
Elsevier BVISSN Search the Publication Forum
0022-2860Keywords
Publication in research information system
https://converis.jyu.fi/converis/portal/detail/Publication/176943979
Metadata
Show full item recordCollections
License
Related items
Showing items with similar title or keywords.
-
Growth, single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular dynamics simulations, molecular docking, physico-chemical characterization and biological activity of novel thiocyanic complex with zinc transition metal precursor
Makhlouf, Jawher; El Bakri, Youness; Valkonen, Arto; Saravanan, Kandasamy; Ahmad, Sajjad; Smirani, Wajda (Elsevier, 2022)The present work undertakes the study of novel thiocyanic complex, which have been obtained due to the interaction of cationic entities with the thiocyanate ligands. In fact, these latter are added to a transition metal ... -
Growth, single crystal investigation and physico-chemical properties of thiocyanate coordination compounds based on 1,4-dimethylpiperazine
Makhlouf, Jawher; Valkonen, Arto; Smirani, Wajda Sta (Informa UK Limited, 2022)Four new hybrid organic-inorganic compounds based on 1,4-cimethylpiperazinium, [C6H16N2M(SCN)4]·2H2O (M = Co(1), Ni(2)), [(C6H16N2)Cd(SCN)4] (3), and [C6H16N2(SCN)2] (4), were prepared by the evaporation crystal growth ... -
Investigation on the molecular, electronic, biological and spectroscopic properties of a novel cobalt complex : An intuition from an experimental and computational perspective
Makhlouf, Jawher; Louis, Hitler; Benjamin, Innocent; Isang, Bartholomew B.; Fidelis, Chidera F.; Valkonen, Arto; Smirani, Wajda (Elsevier BV, 2023)The preparation, spectroscopic, biological and electrical characterization, in addition of the X-ray crystal structure investigation of a novel tree-dimensional compound [C6H16N2 Co(NCS)4] is reported. The synthetized ... -
Self-assembly, virtual screening of a new cobalt complex : Synthesis, empirical, DFT calculations, biological activity investigations and identification of inhibitory activity on the main protease of COVID-19 and SARS-CoV2 by molecular docking strategy of (C6H6NF)2[Co(SCN)2]
Makhlouf, Jawher; El Bakri, Youness; Valkonen, Arto; Saravanan, Kandasamy; Ahmad, Sajjad; Al-Salahi, Rashad; Smirani, Wajda (Elsevier, 2024)The present work undertakes the study of a new thiocyanic complex (C6H6NF)2[Co(SCN)2], a synergy between the two experimental and theoretical approach allows us to characterize and evaluate our crystal. (C6H6NF)2[Co(SCN)2] ... -
3D Zinc–Organic Frameworks Based on Mixed Thiophene Dicarboxylate and 4-Amino-3,5-bis(4-pyridyl)-1,2,4-triazole Linkers : Syntheses, Structural Diversity, and Single-Crystal-to-Single-Crystal Transformations
Mahajan, Shreya; Lahtinen, Manu (American Chemical Society (ACS), 2024)In this study, for the first time two new interpenetrated 3D pillared-layer metal–organic frameworks (MOFs), namely, {[Zn(bpt)(tdc)]·dmf}n (MOF-1-Zn) and {[Zn2(bpt)(tdc)2]·2(dmf)}n (MOF-2-Zn), as well as a homochiral 3D ...