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Magneto-structural, Stabilizing Interactions, Thermal, and Molecular Docking Studies of Cu(II) Complexes with Sorbic and 3-Phenylpropanoic Acids and N-donor Ligands
Autorzy
Rok wydania
2025
Czasopismo
Journal of Molecular Structure
Numer woluminu
1338
Strony
142346/1-142346/12
DOI
10.1016/j.molstruc.2025.142346
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The first structurally characterized Cu(II) complex of sorbic acid (SA), compound 1 [Cu₂(µ-SA)₄(MET)₂], along with the Cu(II) complex of 3-phenylpropanoic acid (PPA), compound 2 [Cu₂(µ-PPA)₄(METB)₂], were synthesized and characterized. These complexes, supported by metronidazole (MET) and metronidazole benzoate (METB), were analyzed using FTIR, UV-vis spectroscopy, PXRD, thermal analysis, and single-crystal X-ray diffraction. Structural studies revealed dimeric arrangements with centrosymmetric syn-syn bidentate ligand coordination. Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analyses highlighted weak dispersion interactions, including CH···O, NO₂···HC, C–H···π, and π···π stacking, as well as tetrel-type stabilization. Molecular docking studies revealed that compound 2 exhibited the most favorable binding energy with Candida albicans receptors (4YDE and 3DRA), involving key interaction residues commonly found in active ligands. The magnetic properties of compounds 1 and 2 were thoroughly investigated, modeled, and analysed, yielding exchange coupling constants (J = –320 cm⁻¹ for 1 and –330 cm⁻¹ for 2), demonstrating strong antiferromagnetic interactions within the dicopper(II) tetrakis(µ-carboxylato)-bridged blocks.
Słowa kluczowe
Sorbic acid, 3-phenylpropanoic acid, NBO, T-shaped π interactions, magnetic properties
Adres publiczny
https://doi.org/10.1016/j.molstruc.2025.142346
Strona internetowa wydawcy
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