Predicted structure and selectivity of 3d transition metal complexes with glutamic<i>N</i>,<i>N</i>-bis(carboxymethyl) acid

Mechachti, Fatima; Lakehal, Salima; Lakehal, Aicha; Morell, Christophe; Merzoud, Lynda; Chermette, Henry

doi:10.1039/d1nj03298d

Cited by 5 publications

(3 citation statements)

References 86 publications

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“…Figures 10 and 11 show reasonable PDEs or PAs, respectively, when using a (semi‐empirical) value of 130 kcal/mol. Anyway the trend can be trusted, as already shown, for example, in the calculation of pK A values of complexes 32,33 …”

Section: Resultsmentioning

confidence: 83%

Predicting the activity of methoxyphenol derivatives antioxidants: II—Importance of the nature of the solvent on the mechanism, a DFT study

Khelifi,

Latelli,

Charifi

et al. 2023

J Comput Chem

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The various mechanisms of primary antioxidant action of a series of 2‐Methoxyphenols are investigated in the present work. The electronic properties have just been studied in a joint article, so that we focus here on Hydrogen Atom Transfer (HAT), Single Electron Transfer–Proton Transfer (SET–PT) and Sequential Proton‐Loss Electron‐Transfer (SPLET) mechanisms. The two computational approaches used in the previous study of the structure and reactivity of these compounds [Computational and Theoretical Chemistry 1229 (2023) 114287] provide identical mechanisms trends in gas phase. In gas media, hydrogen atom transfer (HAT) is more favored. On the contrary, the solvent polarity has a significant effect on the mechanism of the antioxidant activity, since the polarity of the solvent increases the contribution of the SPLET mechanism.

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Section: Resultsmentioning

confidence: 83%

Predicting the activity of methoxyphenol derivatives antioxidants: II—Importance of the nature of the solvent on the mechanism, a DFT study

Khelifi,

Latelli,

Charifi

et al. 2023

J Comput Chem

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“…Topological study of electron density (ρ), Laplacian (

{\nabla \ <sup>2</sup>\left(\rho \right))}

along with related energetics provides an excellent interpretation about the nature of bonding in transition metal complexes [70–72] …”

Section: Resultsmentioning

confidence: 99%

“…Topological study of electron density (ρ), Laplacian (r :2 1 ð ÞÞ along with related energetics provides an excellent interpretation about the nature of bonding in transition metal complexes. [70][71][72] We used Dgrid 4.5 [73] program for calculating the topological properties of Laplacian (r :2 1 BCP ð Þ), electron density (1 BCP ), total electron energy density (H BCP )), kinetic electron energy density (G BCP ) and potential electron energy density (V BCP ) at each hydrogen bond (HB), bond critical points (BCPs between Cuatom, atom-atom). The results of calculations are listed in Table 4 and corresponding molecular graphs are displayed in Figure 7.…”

Section: Topological Studymentioning

confidence: 99%

Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde

Lamiri,

Djaafer‐Moussa,

Merabet

et al. 2023

ChemistrySelect

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In this study, we efficiently synthesized a new Schiff base ligand (H2L) along with its mononuclear complex Cu(II) (1). The chemical structures of these compounds were rigorously determined using various analytical techniques, including UV‐ Vis., FT‐IR, 1H NMR, 13 C NMR CHN elemental analysis, single crystal X‐ray diffraction, and quantum calculations. The X‐ray diffraction analysis of the complex revealed the presence of intermolecular interactions characterized by C−H…Br hydrogen bonds, leading to the formation of 2D layers. We conducted a systematic investigation of these intermolecular interactions using HS and QTAIM analysis. Additionally, we affected a comprehensive analysis of H2L, 1, and 2, focusing on their structural, electronic, and optical properties using DFT and TD‐DFT calculations in gas and solvent. The computed parameters closely matched the experimental data, demonstrating good agreement. Reactivity parameters indicated that complex 2 exhibited lower hardness (~1.7 eV) compared to 1 (~1.8 eV) and H2L (~4.4 eV). NLO analysis revealed substantial α and β values for compound 2 in both static and dynamic regimes. Notably, the β values of the title complexes increased with higher solvent polarity. In summary, our investigation highlights the potential of the title complexes as promising candidates for second‐order nonlinear optical materials.

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Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study

et al. 2023

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DFT reactivity descriptors, the ultraviolet-visible spectra and hydrolysis mechanism of three cationic dyes (Malachite Green (MG), Brilliant Green (BG) and Ethyl Green (EG)) are performed with several exchange-correlation functional (global GGA, hybrids and rangeseparated). Using time-dependent density functional theory the theoretical ultravioletvisible absorption spectra of the three cationic dyes are obtained and obey the trend for the λ max : GGA > hybrid > range-separated functional. Thanks to the transition state theory, the barriers of hydrolysis mechanism of the cation structures dyes were obtained in gas and solution phase. It is shown that, for these systems the barriers are in order: BG + < MG + < EG 2+ in gas and solution phase. In the two phases, the CAM-B3LYP functional gives the highest barriers and the M06 gives the lowest ones.

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Predicted structure and selectivity of 3d transition metal complexes with glutamicN,N-bis(carboxymethyl) acid

Abstract: The complexation of transition metals with a rather new aminopolycarboxilic ligand, the glutamic N, N-bis(carboxymethyl) acid (GLDA) is investigated using the density functional at the PBE/TPZ level of theory. In...

Cited by 5 publications

References 86 publications

Predicting the activity of methoxyphenol derivatives antioxidants: II—Importance of the nature of the solvent on the mechanism, a DFT study

Predicting the activity of methoxyphenol derivatives antioxidants: II—Importance of the nature of the solvent on the mechanism, a DFT study

Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde

Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study

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