Dinuclear Phenoxo-Bridged Nickel(II) and Copper(II) Complexes of Phenolate-Based Tripodal Ligand: Theoretical and Experimental Insights

Pratibha Agarwal, Akhilesh Kumar, Indresh Verma, Ghazala Khanum, Nazia Siddiqui, Duane Choquesillo-Lazarte, Antonio J. Mota, Saleem Javed, Himanshu Arora

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2 Scopus citations

Abstract

Three dinuclear complexes of composition [NiII2(L)2][ClO4]2 and [CuII2(L)2(OClO3)2] . 3H2O have been synthesized using a new tripodal ligand [(2-pyridyl)methyl](2-benzyl)-aminomethyl}-phenol (HL)], in its deprotonated form, providing a N2O donor set. Crystallographic analyses reveal that [CuII2(L)2(OClO3)2] . 3H2O has a diphenoxo-bridged structure. In [CuII2(L)2(OClO3)2] . 3H2O, each metal center is MIIN2O3-coordinated with a square-pyramidal environment for each copper(II) center. In this work, the molecular structure, harmonic vibrational frequencies and UV-Vis of [NiII2(L)2]2+ and [CuII2(L)2]2+ has been explored. With the help of density functional theory (DFT)/B3LYP techniques and LANL2DZ as a basis set, the ground-state molecule shape and vibrational frequencies were computed. The basic vibrations were allocated using the VEDA program to compute the potential energy distribution (PED) of the vibrational modes. The band gap energies of the title complexes ([NiII2(L)2]2+ and [CuII2(L)2]2+) are 3.21 eV and 1.59 eV, respectively, according to HOMO-LUMO energies. The maximal absorption wavelength and band gap energy of the title complexes were calculated theoretically using the UV absorption spectra. MEP analysis identifies electrophilic and nucleophilic sites. Hirshfeld surface analysis was used to characterize the 3D intermolecular interactions in ([NiII2(L)2]2+ and [CuII2(L)2]2+) of the crystal surface, whereas fingerprint plots were used to explain the 2D interactions. The biological activity of the complexes was investigated using molecular docking.

Original languageEnglish
Pages (from-to)313-332
Number of pages20
JournalPolycyclic Aromatic Compounds
Volume44
Issue number1
DOIs
StatePublished - 2024
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2023 Taylor & Francis Group, LLC.

Funding

The authors thank Prof. R.N. Mukherjee for using the lab facilities at IIT Kanpur.

FundersFunder number
Indian Institute of Technology Kanpur

    Keywords

    • Dinuclear metal complexes
    • Hirshfeld surface analysis
    • MEP analysis
    • crystal structure
    • molecular docking

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