Structural diversity of homobinuclear transition metal complexes of the phenazine ligand: theoretical investigation

Naili, Noura; Zouchoune, Bachir

doi:10.1007/s11224-017-1064-2

Cited by 22 publications

(6 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1). The optimized structures of the aforementioned compounds give rise to an average C-C bond distance of 1.398 within the six-membered rings corresponding to a delocalized π-electrons system as reported earlier [80][81][82][83][84][85][86][87][88] and reproduce the geometrical parameters found in an earlier work with an alternation between single and double bond of 1.336 and 1.522 Å, respectively, within the -CH 2 -CH-CH 2 allylic group encountered in Eug 1 and Cur 9 [89,90].…”

Section: Geometry Optimizationssupporting

confidence: 60%

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction

Allal

Nemdili²,

Zerizer

et al. 2023

Struct Chem

Self Cite

View full text Add to dashboard Cite

Density functional theory (DFT) calculations and molecular docking have been carried out on natural products containing eugenol, gingerol, ascorbic acid, oleurpoein, piperine, hesperidin, quercetin, Luteolin, and curcumin in order to predict their biological activities and to analyze their pancreatic lipase inhibition. The biological activity predictions are based on the global and local chemical descriptors, namely, HOMO–LUMO gaps, chemical hardness, chemical potential, electrophilicity, dipole moment, and Fukui functions. Our findings show that the studied compounds can be divided into two groups based on the chemical descriptors; the first group is composed of eugenol, gingerol, ascorbic acid, and oleuropein and the second one is composed of piperine, hesperidin, quercetin, Luteolin, and curcumin depending on the HOMO–LUMO gaps and electrophilicity values predicting best reactivity for the second group than the first one. The frontier orbitals offer a deeper insight concerning the electron donor and electron acceptor capabilities, whereas the local descriptors resulting from Fukui functions put emphasis on the active sites of different candidate ligands. The molecular docking was performed in order to compare and identify the inhibition activity of the natural candidate ligands against pancreatic lipase which were compared to that of synthesized ones. The molecular docking results revealed that the Luteolin compound has the best binding affinity of −8.56 kcal/mol due to their unique molecular structure and the position of -OH aromatic substituents. Supplementary Information The online version contains supplementary material available at 10.1007/s11224-023-02176-2.

show abstract

Section: Geometry Optimizationssupporting

confidence: 60%

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction

Allal

Nemdili²,

Zerizer

et al. 2023

Struct Chem

Self Cite

View full text Add to dashboard Cite

show abstract

“…12 Structures and MM bonding in a series of binuclear complexes with the formula (L 3 M) 2 (Phn) (M = Sc to Ni, L = CO, PH 3 /L 3 = Cp; Phn = phenazine ligand) were studied using DFT with the BP86 functional. 13 Comparison was made of single, double, and triple MM bond lengths obtained for the first-row metals (M = Ti to Co) by DFT in the homoleptic carbonyl series M 2 (CO) n and the cyclopentadienyl carbonyl series Cp 2 M 2 (CO) n , the results being compiled from numerous previous studies. 6 This density functional theory (DFT) study was applied to homobimetallic lantern-type complexes (digonal, trigonal, and tetragonal) of all the first-row 3d metals scandium to zinc.…”

Section: Introductionmentioning

confidence: 99%

Binuclear Lantern Complexes of All First-Row 3d Metals Scandium to Zinc: Metal–Metal Bond Lengths and Bond Orders, with Measures of Intrinsic Metal–Metal Bond Strength

Hujon,

Lyngdoh,

King

et al. 2024

Inorg. Chem.

View full text Add to dashboard Cite

The B3LYP and M06-L functionals with the cc-pVTZ basis set are used to study lantern-type binuclear complexes of all the first-row (3d block) metals scandium to zinc in various low-energy spin states, out of which the ground states are predicted. These complexes are studied as models using mostly the unsubstituted formamidinate ligand. For each metal, metal−metal (MM) bond lengths are related to the formal MM bond orders (zero to five), derived by MO analysis and by electron counting. The predicted ground-state spin multiplicities and MM bond lengths of the model complexes generally agree fairly well with available experimental results on substituted analogues. Finally, values of the formal shortness ratio and Wiberg index for the MM bonds in all of these complexes in all spin states studied are categorized into ranges according to the MM bond orders 0 to 5 in steps of 0.5. The trends shown validate their use in estimating intrinsic metal−metal bond strength regardless of the metal.

show abstract

“…In order to explore and to understand the electronic structure, bonding properties, and chemical stability of the aforementioned binuclear complexes (Scheme 1), we provide a complete rationalization of their bonding by means of a theoretical DFT analysis using the generalized gradient approximation (BP86) and the hybrid B3LYP* levels and supported by the energy decomposition analysis (EDA) [50–52] exploiting the σ‐donation (L → M) and π‐backdonation (L ← M) capabilities of the interacting ligands [53, 54]. These functionals have been proved to reproduce the available experimental data and investigate the electronic properties of related mono‐ and dinuclear transition metal complexes [29, 55–69].…”

Section: Introductionmentioning

confidence: 99%

“…M) and π-backdonation (L M) capabilities of the interacting ligands [53,54]. These functionals have been proved to reproduce the available experimental data and investigate the electronic properties of related mono-and dinuclear transition metal complexes [29,[55][56][57][58][59][60][61][62][63][64][65][66][67][68][69].…”

mentioning

confidence: 99%

Terminal and bridging ligand effects on M(I)M(I) multiple bonding: ADFTinvestigation of the coordination in (X)[M₂Cl]L₂complexes (M = Cr,Fe,L = CO,PEt₃,X = Cl, allyl,Cp, and indenyl)

Mecheri

Zouchoune

2023

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

A theoretical DFT investigation has been achieved on (X)[M2Cl]L2 (M = Cr, Fe, L = CO, PEt3, and X = allyl, cyclopentadienyl, and indenyl) complexes by means of BP86 and B3LYP* functionals. The geometry optimizations showed an η3‐coordination for the allyl, while Cp and indenyl ligands adopt the same η5‐coordination mode and the chloride acts as bridging ligand. The metal–metal bond distances are very sensitive to the replacement of the CO with PEt3 (triethylphosphine) with regard to the electron‐donation and electron π‐backdonation properties for the former and only to the electron‐donation for the later. This replacement impacts drastically the metal–metal bonding. Changing the metal from Cr to Fe increases the metal–metal bond distance, decreases the bond order and the oxidation sate of Fe, in agreement with the decrease of Wiberg bond indices (WBI) and Mayer bond order values (MBO). The findings showed that the Cl− and allyl− behave as 4‐electron donors, while Cp− and Ind− behave as 6–electron donors leading to outstanding electron properties stemming from different coordination, which are clarified by the σ‐donation and π‐backdonation properties, which are highlighted by the orbitals' populations and the energy decomposition analysis (EDA). Based on the aforementioned information, the chromium and iron complexes of Cl− and allyl− are of 22‐ and 24‐metal valence electrons (MVE), where those of Cp− and Ind− are of 26‐ and 28‐MVE, respectively. It is well noted that the metal–metal multiple bonding overcomes the electrons' deficiency.

show abstract

Structural diversity of homobinuclear transition metal complexes of the phenazine ligand: theoretical investigation

Cited by 22 publications

References 45 publications

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction

Binuclear Lantern Complexes of All First-Row 3d Metals Scandium to Zinc: Metal–Metal Bond Lengths and Bond Orders, with Measures of Intrinsic Metal–Metal Bond Strength

Terminal and bridging ligand effects on M(I)M(I) multiple bonding: ADFTinvestigation of the coordination in (X)[M₂Cl]L₂complexes (M = Cr,Fe,L = CO,PEt₃,X = Cl, allyl,Cp, and indenyl)

Contact Info

Product

Resources

About

Structural diversity of homobinuclear transition metal complexes of the phenazine ligand: theoretical investigation

Cited by 22 publications

References 45 publications

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction

Binuclear Lantern Complexes of All First-Row 3d Metals Scandium to Zinc: Metal–Metal Bond Lengths and Bond Orders, with Measures of Intrinsic Metal–Metal Bond Strength

Terminal and bridging ligand effects on M(I)M(I) multiple bonding: ADFTinvestigation of the coordination in (X)[M2Cl]L2complexes (M = Cr,Fe,L = CO,PEt3,X = Cl, allyl,Cp, and indenyl)

Contact Info

Product

Resources

About

Terminal and bridging ligand effects on M(I)M(I) multiple bonding: ADFTinvestigation of the coordination in (X)[M₂Cl]L₂complexes (M = Cr,Fe,L = CO,PEt₃,X = Cl, allyl,Cp, and indenyl)