Synthesis and Molecular Modeling Study of Two Bromo-Dimethoxybenzaldehydes

This work describes the synthesis, molecular structure, and packaging of compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) 5-bromo-2,3-dimethoxybenzaldehyde (5-BRB). Characterization in solid-state was carried out by X-ray diffraction, analysis interactions described Hirshfeld surface, which helps understanding effect replacing bromine position aromatic ring. Both (6-BRB 5-BRB) crystallized space group P21/c are stabilized with C–HO interactions, but only 6-BRB has a halogen-type interaction. Theoretical calculations, density functional theory at CAM-B3LYP/6-311++G(d,p) level gas phase, provided information on their electronic properties. The geometric properties were compared to experimental data, analyses frontier orbitals electrostatic potential (MEP) maps obtained predict physical-chemical supramolecular arrangements analyzed throughout complexation corrected counterpoise method. Hyperconjugation energies employed examine stability intermolecular compounds. interaction intensities determined through topological parameters quantum atoms molecules model.