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 severaldecades. In this work, a Schiff base compound was obtained with the condensation of ophenylenediamine and an aromatic aldehyde. The structures were confirmed by spectroscopicmethods. The molecular structure of the compound was also confirmed using X-ray single-crystaldata. And also we made the parameters calculate theoretically the DFT-B3LYP method. ForC30H36N2O2 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 interactionsexisting 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.