Synthesis, Molecular Structure, Hirshfeld Surface Analysis, Spectroscopic and Computational Studies (DFT) of 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-(tert-butyl)-4-methylphenol)

Abstract

Schiff bases have been used in biological processes and as chelating agents for several decades. In this work, a Schiff base compound was obtained with the condensation of o-phenylenediamine and an aromatic aldehyde. The structures were confirmed by spectroscopic methods. The molecular structure of the compound was also confirmed using X-ray single-crystal data. And also we made the parameters calculate theoretically the DFT-B3LYP method. For C<inf>30</inf>H<inf>36</inf>N<inf>2</inf>O<inf>2</inf> compound, HOMO-LUMO and MEP surface were composed by making use of C<inf>30</inf>H<inf>36</inf>N<inf>2</inf>O<inf>2</inf>. The theoretical results are in a good concurrence with the empirical values. To analyze interactions existing in crystal packing, 2D fingerprint plots and Hirshfeld surface analyses were performed, signifying that the contributions are H∙∙∙H (71.2%), H∙∙∙C/C∙∙∙H (18.7%) and C∙∙∙C (4.8%) contacts. © 2019, Turkish Chemical Society. All rights reserved.