Synthesis, electrochemical, and quantum chemical studies of some metal complexes: Mn(II), Co(II), and Zn(II) with 2-furaldehyde semicarbazone

Boulechfar, Chérifa; Ferkous, Hana; Boufas, Sihem; BERREDJEM, Malika; Delimi, Amel; Djellali, Souad; Djedouani, Amel; BAHADI, Rania; LAAMARI, Sihem; Yadav, Krishna Kumar; Jeon, Byong‐Hun; BOUCHELAGHEM, Wahiba; Alam, Manawwer; Benguerba, Yacine

doi:10.1016/j.molstruc.2022.134007

Cited by 27 publications

(13 citation statements)

References 61 publications

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“…The different environment of C(1s) present in each complex differs with the substituent and is shown in SI, Figure S2. The three types of C(1s) atoms present commonly in all the complexes are in −C=C, −C=N and −C−O, and are in well agreement with the reported values for similar complexes [21] . Likewise, all the complexes show three peaks for oxygen.…”

Section: Resultssupporting

confidence: 90%

“…The three types of C(1s) atoms present commonly in all the complexes are in À C=C, À C=N and À CÀ O, and are in well agreement with the reported values for similar complexes. [21] Likewise, all the complexes show three peaks for oxygen. The O(1s) peak is deconvoluted into three peaks, which indicates the presence of the OÀ Zn bond in the molecular plane, the OÀ Zn bond of the dimeric zinc (except ZnL4) and the OÀ C bonds.…”

Section: X-ray Photoelectron Spectroscopy (Xps) Studiesmentioning

confidence: 94%

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CO₂ to Cyclic Carbonate: A Mechanistic Insight of a Benign Route Using Zinc(II) Salophen Complexes

Ramesh,

De,

Bajaj

et al. 2024

Eur J Inorg Chem

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Zinc(II) Schiff base complexes with different substituents at 5, 5’ positions have been synthesized to study the effect of the electronic environment of the metal towards the cycloaddition reaction between CO2 and epoxide. The complexes have been characterized by FT‐IR, XPS, NMR, electronic spectroscopy, LC‐MS, and TGA analysis. We have used density functional theory to study the electronic structure of the Zn(II) complexes and modelled the electronic spectra and the mechanism of catalysis. Results from DFT and LC‐MS data show the existence of all the complexes as dimers except ZnL4. The monomeric ZnL4 has the strongest electron withdrawing group, i.e., ‐NO2 attached to it along two labile water molecules. The dimeric complexes exhibit good to moderate yield for cycloaddition reaction to styrene carbonate under solvent‐free conditions and a relatively low reaction temperature of 80 °C, with CO2 pressure of ~1 atm. The best yield has been achieved by ZnL4. Different rate‐determining steps are captured by the DFT studies for dimeric and monomeric complexes. Without taking any preventing measure of dimerization by attaching the bulky tBu groups, relatively lesser catalytic amounts of all the complexes have shown yields of cyclic carbonate between 53‐74%, depending on the nature of the substituent present.

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Section: Resultssupporting

confidence: 90%

Section: X-ray Photoelectron Spectroscopy (Xps) Studiesmentioning

confidence: 94%

CO₂ to Cyclic Carbonate: A Mechanistic Insight of a Benign Route Using Zinc(II) Salophen Complexes

Ramesh,

De,

Bajaj

et al. 2024

Eur J Inorg Chem

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“…Furthermore, DFT facilitated the identification of various quantum chemistry parameters, including the electron affinity, hardness, chemical electronegativity, fraction of transferred electrons, and energy gap, offering a comprehensive overview of the chemical selectivity of the investigated inhibitors. Formulas for calculating these parameters can be found in the existing literature. − …”

Section: Methodsmentioning

confidence: 99%

Sustainable and Green Corrosion Inhibition of Mild Steel: Insights from Electrochemical and Computational Approaches

Rizi,

Sedik,

Acidi

et al. 2023

ACS Omega

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Natural and fragrant compounds, essential oils (EOs) extracted from plants through hydrodistillation, are gaining popularity as eco-friendly and sustainable agents to protect metals and alloys from corrosion in acidic environments. This research focused on extracting and characterizing an EO obtained from the Cuminum cyminum (CC) plant native to India. The study aimed to evaluate the inhibitory properties of this EO on mild steel in a 0.5 M HCl solution at different concentrations. Various analytical techniques, including potentiodynamic polarization curves, electrochemical impedance spectroscopy, optical microscopy, infrared spectroscopy, and proton magnetic resonance, were employed to assess the effectiveness of this EO extract. Our findings indicate that the Cuminum cyminum L (CCL) extract effectively reduces the corrosion of mild steel in hydrochloric acid with an inhibition efficiency ranging from 79.69 to 98.76%. The optimal inhibition concentration was 2 g/L of EO, and surface analysis confirmed the formation of a protective layer. Furthermore, our results suggest that the inhibitor binds to the metal surface through a charge-transfer process, creating a protective film. Finally, we utilized theoretical calculations and molecular dynamics simulations to elucidate the inhibition mechanism on both a global and local scale.

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“…DMPTS protonated with SH − and NH − are notable among the structures investigated for their strong electron-donating and accepting properties. 36,101,108 These characteristics enhance the establishment of a successful adsorption layer, fortifying the bonds between the material and the copper surface. This insight is consistent with previous discussions that focused on the results of the COSMO−RS, FMO, MEP, and Fukui investigations, which jointly highlighted the bonding and reactivity properties of DMPTS molecules.…”

Section: Atr-ftir Spectroscopymentioning

confidence: 99%

3,4-Dimethoxy phenyl thiosemicarbazone as an effective corrosion inhibitor of copper under acidic solution: comprehensive experimental, characterization and theoretical investigations

Benachour,

Delimi,

Allal

et al. 2024

RSC Adv.

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Synthesis, electrochemical, and quantum chemical studies of some metal complexes: Mn(II), Co(II), and Zn(II) with 2-furaldehyde semicarbazone

Cited by 27 publications

References 61 publications

CO₂ to Cyclic Carbonate: A Mechanistic Insight of a Benign Route Using Zinc(II) Salophen Complexes

CO₂ to Cyclic Carbonate: A Mechanistic Insight of a Benign Route Using Zinc(II) Salophen Complexes

Sustainable and Green Corrosion Inhibition of Mild Steel: Insights from Electrochemical and Computational Approaches

3,4-Dimethoxy phenyl thiosemicarbazone as an effective corrosion inhibitor of copper under acidic solution: comprehensive experimental, characterization and theoretical investigations

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Synthesis, electrochemical, and quantum chemical studies of some metal complexes: Mn(II), Co(II), and Zn(II) with 2-furaldehyde semicarbazone

Cited by 27 publications

References 61 publications

CO2 to Cyclic Carbonate: A Mechanistic Insight of a Benign Route Using Zinc(II) Salophen Complexes

CO2 to Cyclic Carbonate: A Mechanistic Insight of a Benign Route Using Zinc(II) Salophen Complexes

Sustainable and Green Corrosion Inhibition of Mild Steel: Insights from Electrochemical and Computational Approaches

3,4-Dimethoxy phenyl thiosemicarbazone as an effective corrosion inhibitor of copper under acidic solution: comprehensive experimental, characterization and theoretical investigations

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Product

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CO₂ to Cyclic Carbonate: A Mechanistic Insight of a Benign Route Using Zinc(II) Salophen Complexes

CO₂ to Cyclic Carbonate: A Mechanistic Insight of a Benign Route Using Zinc(II) Salophen Complexes