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 C30H36N2O2 compound, HOMO-LUMO and MEP surface were composed by making use of C30H36N2O2. 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.