Understanding the structural, dynamic and thermodynamic properties of 5-Nonylsalicylaldoxime: Molecular dynamics and experimental studies

Abstract

5-Nonylsalicylaldoxime (NSAO) is a well-known and strong extractant reagent, which is mainly used in the solvent extraction of copper and other metal ions. In this study, for the first time, the dynamic and thermodynamic properties and structure of 5-Nonylsalicylaldoxime were investigated by molecular dynamics (MD) simulation using the CHARMM force field. The results were validated against the experimental data of 5-Nonylsalicylaldoxime, which was synthesised by these authors. The self-diffusion coefficient was calculated based on both the Green-Kubo and Einstein methods that were in excellent agreement with each other. To understand the structure of NSAO, the FTIR spectroscopy of this reagent was computed by MD simulation and compared with the FTIR spectrum of the synthesised one. There was a good agreement between the calculated and experimental spectra. Moreover, based on the radial distribution function (RDF) and coordination numbers, it was shown that the formation probability of non-complexing isomer (Z-isomer) for NSAO molecules was greater than that of the complexing isomer (E-isomer).