Preparation, Characterizations and Theoretical Calculations of a Mg(II) Porphyrin Complex with Axial O-bonded 4-Pyrrolidinopyridine

Jabli, Souhir; Gassoumi, Bouzid; Nasri, Soumaya; Ghalla, H.; Vollbert, Emiliano Martinez; Molton, Florian; Loiseau, Frédérique; Roisnel, Thierry; Nasri, Habib

doi:10.1016/j.molstruc.2023.136484

Journal of Molecular Structure

2023

DOI: 10.1016/j.molstruc.2023.136484

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Preparation, Characterizations and Theoretical Calculations of a Mg(II) Porphyrin Complex with Axial O-bonded 4-Pyrrolidinopyridine

Souhir Jabli,

Bouzid Gassoumi,

Soumaya Nasri

et al.

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2024

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Cited by 7 publications

References 45 publications

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Bis(2,3,5,6‐tetrafluorothiophenolato) Iron(III) (α,α,α,β)‐Tetrakis(o–pivalamidophenyl)porphyrin Ion Complex: Synthesis, Spectroscopic, Structural Characterization and Computational Studies

Dhifet,

Gassoumi,

Issaoui

et al. 2024

ChemistrySelect

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In this work, we present the synthesis of the cryptand‐222)potassium bis(2,3,5,6‐tetrafluorothiophenolato)[α,α,α,β‐tetrakis(o‐pivalamidophenyl) porphyrinato]iron(III) with the formula [K(cryp‐222)][FeIII(TpivPP)(C6HF4S)2] (I). Notably, we started with the (α,α,α,α) atropisomer and the final product is made by the (α,α,α,β) atropisomer as shown by the X‐ray molecular structure of complex I. The crystal structure of our P450 model indicates that the mean equatorial distance between the central ion and the four nitrogen atoms of the pyrrole ring of the porphyrin (Fe−Np) is equal to 1.997(6) Å indicating that complex I is a ferric low‐spin complex (S=1/2). Both X‐ray molecular structure and Hirshfeld surface analysis show that the crystal packing of I is made by C−H⋅⋅⋅O and C−H⋅⋅⋅F weak intermolecular hydrogen interactions involving neighboring [FeIII(TpivPP)(C6HF4S)2]− ion complexes. Furthermore, the characteristics of the HOMO and LUMO molecular frontier orbitals and the reactivity of complex I were investigated by DFT/B3LYP/LanL2DZ level of DFT and a Molecular Electrostatic Potential (MEP) calculation has been made to determine the nucleophilic‐electrophilic of this new ferric metalloporphyrin.

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Bis(2,3,5,6‐tetrafluorothiophenolato) Iron(III) (α,α,α,β)‐Tetrakis(o–pivalamidophenyl)porphyrin Ion Complex: Synthesis, Spectroscopic, Structural Characterization and Computational Studies

Dhifet,

Gassoumi,

Issaoui

et al. 2024

ChemistrySelect

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Dicyanamide Anion Protracted Assemblies of Cd(II)-Salen Type Coordination Polymers: Synthetic Perspective, Characterization, Crystallographic Notability, DFT Overview, and Biological Appraisal

Hazra,

Majumdar,

Philip

et al. 2024

J Inorg Organomet Polym

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Supramolecular clumps of μ2-1,3-acetate bridges of Cd(II)-Salen complex: Synthesis, spectroscopic characterization, crystal structure, DFT quantization's, and antifungal photodynamic therapy

Majumdar,

Philip,

Gassoumi

et al. 2024

Heliyon

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Preparation, Characterizations and Theoretical Calculations of a Mg(II) Porphyrin Complex with Axial O-bonded 4-Pyrrolidinopyridine

Cited by 7 publications

References 45 publications

Bis(2,3,5,6‐tetrafluorothiophenolato) Iron(III) (α,α,α,β)‐Tetrakis(o–pivalamidophenyl)porphyrin Ion Complex: Synthesis, Spectroscopic, Structural Characterization and Computational Studies

Bis(2,3,5,6‐tetrafluorothiophenolato) Iron(III) (α,α,α,β)‐Tetrakis(o–pivalamidophenyl)porphyrin Ion Complex: Synthesis, Spectroscopic, Structural Characterization and Computational Studies

Dicyanamide Anion Protracted Assemblies of Cd(II)-Salen Type Coordination Polymers: Synthetic Perspective, Characterization, Crystallographic Notability, DFT Overview, and Biological Appraisal

Supramolecular clumps of μ2-1,3-acetate bridges of Cd(II)-Salen complex: Synthesis, spectroscopic characterization, crystal structure, DFT quantization's, and antifungal photodynamic therapy

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