Abstract
•Synthesis of three new long-chain alkyl-substituted 1,4-benzothiazine derivatives.•3D molecular structures were characterized using X-ray and spectroscopic techniques.•Hirshfeld surface analysis was carried out used to study the intermolecular interactions.
In this work, three novel long-chain alkyl substituted 1,4-benzothiazine derivatives have been synthesized by alkylation reactions under phase transfer catalysis conditions. The obtained compounds (4, 5 and 6) obtained were characterized using 1H- and 13C- NMR spectroscopy and X-ray. Their molecular and crystal structures have been determined by single-crystal X-ray diffraction techniques. The experimental data, were compared with the predicted ones spectral data were also obtained using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. In addition, the closest contacts between the active atoms of the compounds were identified through Hirshfeld surface analyses. According to Monte Carlo simulations, the new compounds can act as good corrosion inhibitors for iron and as moderate ones for copper and aluminum metals.