Theoretical investigation on CO oxidation by single nickel atom within two-dimensional porphyrin sheet

Xie, Kefeng; Xu, Shengyuan; Xu, Kai; Lin, Jun-Bing

doi:10.1016/j.molstruc.2023.135580

Journal of Molecular Structure

2023

DOI: 10.1016/j.molstruc.2023.135580

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Theoretical investigation on CO oxidation by single nickel atom within two-dimensional porphyrin sheet

Kefeng Xie

Shengyuan Xu

Kai Xu

et al.

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Cited by 20 publications

References 32 publications

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Supramolecular Self‐Assembly of Novel Double Chloride‐Bridging Trinuclear Ni(II) Mono‐Salamo‐Type Cluster: Experimental and Theoretical Analysis

Yuan,

Chen,

Liu

et al. 2024

Applied Organom Chemis

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A mono‐salamo‐type ligand H2L was prepared to utilize 3‐methoxysalicylaldehyde and a semi‐salamo‐type compound, and its novel trinuclear Ni(II) cluster with two significantly various configurations in the solid state was obtained by reaction of H2L with Ni(II) ions. The trinuclear structure of the Ni(II) cluster was validated by x‐ray technique, and Ni(II) ions exhibited hexa‐coordinated twisted octahedrons. Its structural formula is [Ni3(L)2(μ2‐Cl)2(EtOH)2]. Chloride ions have also successfully double bridged to participate in coordination, and play a critical impact in the trinuclear configuration's stability and charge balance. Two solvent ethanol molecules are also participated in coordination. The coordination ratio of the ligand to the metal ion was verified to be 2:3 by UV–Vis absorption titration spectroscopy. The HOMO and LUMO energies of the frontline molecular orbitals of H2L and the complex were analyzed by DFT calculations, and the energy gap value of the ligand H2L was 4.29 eV, and that of the complex was 0.72 eV. The ligand combined with the metal decreased the energy gap value and produced a more active complex. Furthermore, Hirshfeld surface analysis visualizes the weak interactions of crystalline molecules, and these abundant weak interactions play an especially critical effect in the supramolecular structural self‐assembling. The fluorescent researches proclaimed that the fluorescence intensity of the cluster significantly decreased compared with the ligand, suggesting that this ligand and complex have greater promise for fluorescence sensing.

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Supramolecular Self‐Assembly of Novel Double Chloride‐Bridging Trinuclear Ni(II) Mono‐Salamo‐Type Cluster: Experimental and Theoretical Analysis

Yuan,

Chen,

Liu

et al. 2024

Applied Organom Chemis

View full text Add to dashboard Cite

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High Quality Au-carbon Nitride Catalyst for Monitoring of Anti-prostate Cancer Drug (Flutamide)

Fan,

Liu,

Feng

2024

Top Catal

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Structurally novel bi-nuclear cobalt(III) complex self-assembled by a single-armed salamo-like ligand

Zhang

Yan

et al. 2023

Chem. Pap.

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Theoretical investigation on CO oxidation by single nickel atom within two-dimensional porphyrin sheet

Cited by 20 publications

References 32 publications

Supramolecular Self‐Assembly of Novel Double Chloride‐Bridging Trinuclear Ni(II) Mono‐Salamo‐Type Cluster: Experimental and Theoretical Analysis

Supramolecular Self‐Assembly of Novel Double Chloride‐Bridging Trinuclear Ni(II) Mono‐Salamo‐Type Cluster: Experimental and Theoretical Analysis

High Quality Au-carbon Nitride Catalyst for Monitoring of Anti-prostate Cancer Drug (Flutamide)

Structurally novel bi-nuclear cobalt(III) complex self-assembled by a single-armed salamo-like ligand

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