DFT calculation, biological activity, anion sensing studies and crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)phenol

Abstract

Chloro-2-[(pyridin-2-ylimino)methyl]phenol was synthesized in the reaction of 2-aminopyridine with 5-chlorosalicylaldehyde. The structure of compound was investigated by FTIR, UV-Vis, 1 H-NMR, 13 C-NMR and X-ray data. In addition, characterization of the compound was realized using theoretical quantum mechanical calculations and experimental spectroscopic methods. The molecular structure of the compound was confirmed using X-ray single-crystal data, NMR, FTIR and UV-Vis, which were in good agreement with the structure predicted by the theoretical calculations using the density functional theory (DFT). Moreover, the antimicrobial activity of the compound was investigated against some bacteria and yeast cultures by the broth microdilution test. UV-Vis spectroscopy studies of the interactions between the Schiff base and calf thymus DNA (CT-DNA) showed that the compound interacts with CT-DNA via electrostatic binding. The colorimetric response of the compound receptors was investigated before and after the addition of an equivalent amount of each anion to evaluate anion recognition properties.

Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation

“…[13][14][15] The DFT methods are suitable way to study the adsorption behavior of molecule on surface. [16][17][18][19][20] The wave function of calculation is based on the Vanderbilt-type ultrasoft pseudopotentials and a plane-wave expansion. 21 Exchange and correlation were treated with the generalized gradient approximation (GGA).…”

Performance of Schiff Bases Metal Complexes and their Ligand in Biological Activity: A Review

“…Furthermore, the Schiff base compound was interacted with calf thymus DNA through electrostatic binding and these studies characterized by UV.Vis spectroscopy. The colorimetric response of the Schiff base compound receptors was investigated by different addition of anions [33]. In the same year, de Fátima A. and coworker wrote a short review for anti-urease Schiff bases ligand and their transition metal complexes.…”

Catalytic investigation of Pd(II) complexes over Heck-Mizoroki reaction: Tailored synthesis, characterization and density functional theory

“…This result is consistent with the molecular electrostatic potential map. 31 The molecular electrostatic potential (MEP) is a particularly useful descriptor in understanding sites for electrophilic and nucleophilic reactions as well as hydrogen-bonding interactions. The molecular electrostatic potential, ( ), at a given point ( , , ) in the vicinity of a molecule is defined in terms of the interaction energy between the electrical charge generated from the molecule electrons and nuclei.…”