Synthesis, biological activity, DNA binding and anion sensors, molecular structure and quantum chemical studies of a novel bidentate Schiff base derived from 3,5-bis(triflouromethyl)aniline and salicylaldehyde

•The molecular structure of the compound in the ground state was studied.•The potential binding ability of Schiff base to CT-DNA was characterized.•The antimicrobial activities of the compound were investigated.•The colorimetric response of the Schiff base receptors in DMSO was investigated.•1H NMR titrations were carried out in DMSO-d6.

Synthesis, biological activity, spectroscopic and crystallographic characterization and density functional theory (DFT) studies of the Schiff base 3,5-bis(triflouromethyl)aniline and salicylaldehyde are reported. It crystallizes as a monoclinic space group P21/c with a = 7.7814(3) Å, b = 26.8674(9) Å, c = 7.4520(2) Å, V = 1379.98(8), Z = 4, Dc = 1.6038 g cm−3, and μ = 0.156 mm−1. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state was compared using Hartree–Fock (HF) and density functional theory (DFT) with the functionals B3LYP and B1B95 using the 6-311++G(d,p) basis set. The antimicrobial activities of the compound were investigated for its minimum inhibitory concentration (MIC). The interaction of the Schiff base with calf thymus DNA was investigated using UV–visible spectra. The colorimetric response of the Schiff base receptors in DMSO was investigated before and after the addition of an equivalent amount of each anion to evaluate the anion recognition properties.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide