Synthesis, crystal structures, optical properties, DFT and TD-DFT studies of Ni (II) complexes with imine-based ligands

Kherrouba, Abdelmadjid; Bensegueni, Rafik; Guergouri, Mounia; Boulkedid, Ahlem-Linda; Boutebdja, Mehdi; Bencharif, Mustapha

doi:10.1016/j.molstruc.2021.131351

Cited by 8 publications

(1 citation statement)

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“…Density functional theory (DFT) was exploited in order to elaborate and establish the structure of complex A and B. Geometry optimization in the gaseous state was performed using default convergence circumstances using the hybrid functional B3LYP and the basis sets 6-31G* for C, H, N, and SDD for the Fe-atom [20]. The suggested structure of the complexes was theoretically simulated to determine its ground state conformation for every possible spin state.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Phenyl conjugation effect on Fe3+/2+ formal potential of FeN4-macryclic complex

Ravinder

Das

Kumar

2023

J Incl Phenom Macrocycl Chem

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The monitoring of shifting of the redox potential of macrocyclic complexes towards anodic or cathodic regions, which acts as a mediator in many electrocatalytic events, is made possible by inserting electron donating or withholding groups into their frameworks. Herein, using a template strategy, two [14]membered N 4 -macrocyclic complexes (denoted as complex A and complex B) with similar molecular cores but different phenyl moieties were prepared and characterized using multiple characterization techniques. The characterization results suggested a saddle-shaped geometry for these complexes, which might be due to the steric repulsions between the benzenoid and amidic moieties on the macrocyclic framework, as also supported by theoretical computations. Further, to investigate the electrochemical behaviors of these complexes, cyclic voltammetry was used and found that the Fe 3+/2+ redox potential was systematically shifted in anodic direction with the increment of phenyl moieties on the [14]-membered N 4 -macrocyclic core. DFT calculations indicated the down-shifting in the most occupied molecular orbital due to the increased phenyl conjugation, which could be correlated with the shifting of Fe 3+/2+ redox potential. Biological evaluation of these complexes has also been carried out.

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Section: Theoretical Calculationsmentioning

confidence: 99%