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This research aims to explore the synthesis and characterization of octahedral Fe(III) and Ni(II) complexes of a novel azo-chalcone ligand.

May 13, 2026Journal of Chemical Research0 citationsOpen Access

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Octahedral Fe(III) and Ni(II) complexes of a bidentate 3-(3,4-dichlorophenyl)-1-(4-(2-hydroxynaphthalen-1-yl)diazenyl)phenyl)prop-2-en-1-one azo-chalcone: Spectroscopic, electronic, and biological insights

FAFaleh Zafer AlqahtanyUniversity of Bisha RERaafat A. El‐EisawyAl-Azhar University AAAntar A. AbdelhamidAl Baha University

Key Points

This research aims to explore the synthesis and characterization of octahedral Fe(III) and Ni(II) complexes of a novel azo-chalcone ligand.
Synthesis of an azo-chalcone ligand via Claisen–Schmidt reaction and diazotization/coupling with β-naphthol.
Characterization of complexes using molar conductivity, magnetic moments, and UV-Vis spectroscopy.
Conducted biological assays against K. pneumoniae and E. coli to assess antibacterial activity.
Performed molecular docking to evaluate binding affinity with TyrRS.
Utilized density functional theory for electronic profile analysis.
Fe(III) complex (FeRD) exhibited 95% activity against K. pneumoniae and 22 mm inhibition against E. coli.
Ni(II) complex (NiRD) showed 90% activity against K. pneumoniae and 21 mm inhibition against E. coli.
Density functional theory analysis indicated FeRD had the smallest energy gap (ΔE = 1.55 eV) and highest electrophilicity.

Abstract

The novel azo-chalcone ligand RD was synthesized via Claisen–Schmidt reaction followed by diazotization/coupling with β-naphthol. Fe(III) and Ni(II) complexes (FeRD, NiRD) were characterized as neutral octahedral species (Fe(RD)₂(H₂O)Cl and Ni(RD)₂(H₂O)₂) by molar conductivity (FeRD: 10.87 µS cm 2 mol⁻ 1 ; NiRD: 10.12 µS cm 2 mol⁻ 1 ). Fourier transform infrared spectroscopy confirmed bidentate coordination via phenolic O (FeRD: 3437 cm⁻ 1 ; NiRD: 3455 cm⁻ 1 ) and azo N (FeRD: 1511 cm⁻ 1 ; NiRD: 1518 cm⁻ 1 ). Magnetic moments (FeRD: 1.87 B.M.; NiRD: 3.21 B.M.) and UV-Vis transitions (FeRD: 435 nm; NiRD: 550 nm) validated geometries. Mass spectra (FeRD: m/z 998.842; NiRD: m/z 985.423) and elemental analysis (FeRD: Fe 6.14% calc/5.57%; NiRD: Ni 6.42% calc/5.94%) supported 1:2 stoichiometry. Density functional theory revealed FeRD’s optimal electronic profile: smallest ΔE (1.55 eV), highest electrophilicity (ω = 9.05 eV), and softness (σ = 0.65 eV⁻ 1 ). Biological assays showed FeRD’s superior activity ( K. pneumoniae : 95%, E. coli : 22 mm inhibition) versus NiRD (90%, 21 mm) and RD (50%, 10 mm). Molecular docking confirmed strongest TyrRS binding for FeRD (–8.70 kcal mol −1 ).

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Cite This Study

Alqahtany et al. (Fri,) studied this question.

synapsesocial.com/papers/6a03cb781c527af8f1ecf2e3 https://doi.org/https://doi.org/10.1177/17475198261437358

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