TY - JOUR
T1 - Dinuclear Phenoxo-Bridged Nickel(II) and Copper(II) Complexes of Phenolate-Based Tripodal Ligand
T2 - Theoretical and Experimental Insights
AU - Agarwal, Pratibha
AU - Kumar, Akhilesh
AU - Verma, Indresh
AU - Khanum, Ghazala
AU - Siddiqui, Nazia
AU - Choquesillo-Lazarte, Duane
AU - Mota, Antonio J.
AU - Javed, Saleem
AU - Arora, Himanshu
N1 - Publisher Copyright:
© 2023 Taylor & Francis Group, LLC.
PY - 2023
Y1 - 2023
N2 - 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.
AB - 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.
KW - Dinuclear metal complexes
KW - Hirshfeld surface analysis
KW - MEP analysis
KW - crystal structure
KW - molecular docking
UR - http://www.scopus.com/inward/record.url?scp=85147674987&partnerID=8YFLogxK
U2 - 10.1080/10406638.2023.2173619
DO - 10.1080/10406638.2023.2173619
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
AN - SCOPUS:85147674987
SN - 1040-6638
JO - Polycyclic Aromatic Compounds
JF - Polycyclic Aromatic Compounds
ER -