Molecular Models of Monometallic-Phenazine Sandwich Complexes M(phz)2 (M=Ti, Cr, Fe and Ni; phz=C12H8N2) : A DFT Investigation

Merzoug, Meriem; Zouchounea, B.

doi:10.12816/0053500

Cited by 3 publications

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“…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%

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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

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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.

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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

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Coordination’s preference and electronic structure of N-heterocyclic carbene–monometallic complexes: DFT evaluation of σ-bonding and π-backbonding interactions

2020

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Donor-acceptor electron transfers and bonding performance of cyclopentadienyl and cyclo-P5 middle decks in (CpFeE5)ML3 and (CpFeE5)FeCb (E5 = Cp, P5 and ML3 = Cr(CO)3, Mo(CO)3, CrBz, MnCp, MoBz) triple-decker complexes: Bonding and energy decomposition analysis

Mecheri

Zouchoune

2023

Polyhedron

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Molecular Models of Monometallic-Phenazine Sandwich Complexes M(phz)2 (M=Ti, Cr, Fe and Ni; phz=C12H8N2) : A DFT Investigation

Cited by 3 publications

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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)

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)

Coordination’s preference and electronic structure of N-heterocyclic carbene–monometallic complexes: DFT evaluation of σ-bonding and π-backbonding interactions

Donor-acceptor electron transfers and bonding performance of cyclopentadienyl and cyclo-P5 middle decks in (CpFeE5)ML3 and (CpFeE5)FeCb (E5 = Cp, P5 and ML3 = Cr(CO)3, Mo(CO)3, CrBz, MnCp, MoBz) triple-decker complexes: Bonding and energy decomposition analysis

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Molecular Models of Monometallic-Phenazine Sandwich Complexes M(phz)2 (M=Ti, Cr, Fe and Ni; phz=C12H8N2) : A DFT Investigation

Cited by 3 publications

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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)

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)

Coordination’s preference and electronic structure of N-heterocyclic carbene–monometallic complexes: DFT evaluation of σ-bonding and π-backbonding interactions

Donor-acceptor electron transfers and bonding performance of cyclopentadienyl and cyclo-P5 middle decks in (CpFeE5)ML3 and (CpFeE5)FeCb (E5 = Cp, P5 and ML3 = Cr(CO)3, Mo(CO)3, CrBz, MnCp, MoBz) triple-decker complexes: Bonding and energy decomposition analysis

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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)

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)