The Schiff base compound (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol has been synthesised and characterised by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-311++G(d,p) basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. Using the TD-DFT and TD-HF methods, electronic absorption spectra of the title compound have been predicted and good agreement with the TD-DFT method and the experimental determination was found. The predicted nonlinear optical properties of the title compound are much greater than those of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital (NBO), and thermodynamic properties were performed at B3LYP/6-311++G(d,p) level of theory.
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