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DFT analysis of a thiophene based Schiff base ligand, MPT and its complexes with divalent metal ions was conducted for geometry optimization and Frontier Molecular Orbital (FMO) calculations. TD-DFT computations were performed utilizing the B3LYP hybrid functional with 6-311G(d,p) basis set. All computations were performed in a gas phase environment. According to FMO calculations, all of the metal complexes exhibit a smaller HOMO-LUMO energy gap as compared to that of the free ligand.
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Meenakshi et al. (2025) studied this question.
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