Investigation of structures and properties of some 3-ethoxy 5-brom salisiliden compounds by experimental and theoretical methods

In this study, structural and electronic properties of (E)-4-bromo-2-((3-chlorophenylimino)methyl)-6-ethoxyphenol, (E)-4-bromo-2-ethoxy-6-((2-methoxyphenilimino)methyl)phenol and (E)-4-bromo-2-[(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino) methyl]-6-ethoxyphenol compounds have been determined by using the single crystal X-ray diffraction techniques and computational methods. Molecular and crystal structures of the compounds and intermolecular interactions in the solid state have been obtained by XRD. Ground state geometry optimizations, root mean square error calculations, Harmonic Oscillator Model of Aromaticity (HOMA) calculations, HOMO-LUMO and molecular electrostatic potential map analysis of molecules were performed by using Density Functional Theory in Gaussian 09W package.