Making and Breaking—Insight into the Symmetry of Salen Analogues

This study focuses on selected members of the general salen-analogues family possessing two O-H?N hydrogen bonds, namely three isomers N,N’-bis(salicylidene)-X-phenylenediamine, denoted as ortho, meta and para. Two are not planar in published crystal structures. The current tackles problem symmetry interactions within molecules, well lattice. aromaticity phenyl rings is evaluated using Harmonic Oscillator Model Aromaticity (HOMA) index. Intra- inter-molecular non-covalent studied via Hirshfeld surface analysis, Independent Gradient (IGM), Quantum Theory Atoms Molecules (QTAIM), Non-Covalent Interaction (NCI) index, Electron Localisation Function (ELF), Core-Valence Bifurcation (CVB) index Symmetry-Adapted Perturbation (SAPT). Density Functional (DFT) simulations were carried out vacuo with solvent reaction field based Polarisable Continuum (IEF-PCM formulation) at ?B97XD/6-311+G(2d,2p) level. Crystal structure analyses performed for data reported previously literature. obtained results demonstrate that differ greatly their structural properties (molecular broken ortho solid state) ability to form intermolecular interactions, while retaining overall similar physico-chemical characteristics, e.g., rings. It was found presence polar does significantly affect compounds. An application analysis revealed nature present investigated crystals. SAPT showed stability dimers extracted from crystals Schiff base derivatives arises electrostatics dispersion.