Photophysical, cyclic voltammetry, electron paramagnetic resonance, X-ray molecular structure, DFT calculations and molecular docking study of a new Mn(III) metalloporphyrin - Sciences Chimiques de Rennes / Centre de Diffractométrie
Article Dans Une Revue Journal of Molecular Structure Année : 2025

Photophysical, cyclic voltammetry, electron paramagnetic resonance, X-ray molecular structure, DFT calculations and molecular docking study of a new Mn(III) metalloporphyrin

Résumé

Herein, we have presented a new manganese(III) metalloporphyrin, named, based on the X-ray molecular structure, the bis(4-dimethylaminopyridine)[meso-tetra(para-chlorophenyl)porphyrinato]manganese(III) triflate 1.56 chloroform solvate 0.22 n-hexane solvate 0.22 hydrate with the following formula:[MnIII(TClPP)(DMAP)2] (SO3CF3)and sdot;0.22(C6H14)and sdot;1.56(CHCl3)and sdot;0.22(H2O) (complex I). This coordination compound was characterized by FT-IR and cyclic voltammetry. The dichloromethane solution UV/Vis spectrum of I is typical of a Mn(III) high-spin (S = 2) porphyrin complex with a redshifted Soret band with lambda max value of 487 nm. The single crystal X-diffraction technique was used to determine the molecular structure of our new Mn(III) bis(DMAP) porphyrin complex. Electron paramagnetic resonance (EPR) spectroscopy confirms that this new 3d4 Mn(III) metalloporphyrin (a non-Kramers system) in solid state is high-spin (S = 2). DFT/TD-DFT calculations on complex I were investigated, including (i) the molecular structure optimization using the DFT/B3LYP-D3/LanL2DZ level of theory, (ii) the frontier molecular orbital calculations and the deduction of the global indices of activities, (iii) the molecular electronic potential analysis (MEP), and (iv) the QTAIM and NCI-RDG analyses. Furthermore, complex I was tested against diverse amino acids of the selected Bcl-2 proteins using docking calculations.
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mardi 28 janvier 2025
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mardi 28 janvier 2025
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mardi 28 janvier 2025
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Dates et versions

hal-04700002 , version 1 (28-11-2024)

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Hayfa Mkacher, Bouzid Gassoumi, Nour Ehouda Dardouri, Soumaya Nasri, Frédérique Loiseau, et al.. Photophysical, cyclic voltammetry, electron paramagnetic resonance, X-ray molecular structure, DFT calculations and molecular docking study of a new Mn(III) metalloporphyrin. Journal of Molecular Structure, 2025, 1319, pp.139455. ⟨10.1016/j.molstruc.2024.139455⟩. ⟨hal-04700002⟩
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