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• W2027818933 abstract "A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms." @default.
• W2027818933 created "2016-06-24" @default.
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• W2027818933 date "2013-06-01" @default.
• W2027818933 modified "2023-10-16" @default.
• W2027818933 title "A new tridentate Schiff base Cu(II) complex: Synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV–Visible spectra" @default.
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• W2027818933 doi "https://doi.org/10.1016/j.saa.2013.03.008" @default.
• W2027818933 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23562742" @default.
• W2027818933 hasPublicationYear "2013" @default.
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