article · Main Group Chemistry
A square-planar copper(II) complex, formulated as [Cu(L)(HNA)]·DMF, has been successfully synthesised using specific organic Schiff base ligands, namely (E)-(5-chloro-2-(((2-hydroxynaphthalen-1-yl)methylene)amino)phenyl)(phenyl)methanone and 2-hydroxy-1-naphthaldehyde. The compound crystallises in a triclinic crystal system and has been structurally examined through single-crystal X-ray diffraction alongside spectroscopic techniques including Fourier-transform infrared and ultraviolet-visible spectroscopy. In parallel, computational modelling through density functional theory and time-dependent density functional theory was carried out to calculate its geometric structure, vibrational modes, and electronic properties. Further fragment-resolved hole-electron analysis allowed for the detailed quantitative evaluation of charge-transfer excitations, differentiating between local transitions and ligand-to-ligand charge transfer. Overall, the simulated theoretical outcomes aligned closely with the laboratory measurements obtained from experimental testing.
Understanding how newly synthesised metal complexes behave at molecular and electronic levels is fundamental to inorganic chemistry. By pairing physical synthesis with predictive computer modelling, researchers can accurately confirm molecular geometry and track how light and electrons interact within a molecule. This provides validated baseline data about chemical bonding and charge movement that can guide future coordination chemistry research.
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A square-planar copper(II) complex, denoted as [Cu(L)(HNA)]·DMF, was synthesized using the ligands (E)-(5-chloro-2-(((2-hydroxynaphthalen-1-yl)methylene)amino)phenyl)(phenyl)methanone and 2-hydroxy-1-naphthaldehyde. This complex was characterized by FT-IR and UV–Vis spectroscopy, as well as single-crystal X-ray diffraction. It crystallizes in a triclinic system with the space group. The geometric structure, vibrational frequencies, and electronic properties of the complex were calculated using density functional theory (DFT). For the non-metal atoms (C, H, N, O, Cl), the 6-31G + (d) basis set was applied, while for the Cu atom, the effective core potential (SDD) basis set was employed. Time-dependent density functional theory (TD-DFT) calculations were performed to study the nature of the UV–Vis transitions. A fragment-resolved hole–electron analysis was further employed to quantitatively characterize the charge-transfer excitations and distinguish between local and ligand-to-ligand charge-transfer transitions. In general, the theoretical results showed good agreement with the experimental data.
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DOI: 10.1177/10241221261474430
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