Crystal structure and quantum chemical calculations of (E)1‐benzyl‐3‐((4‐methoxyphenyl)imino)‐5‐methylindolin‐2‐one. (16th May 2021) - Abdel El‐wahab, Hend A. A.
Abstract: The known Schiff base compound, ( E )1‐benzyl‐3‐((4‐methoxyphenyl)imino)‐5‐methylindolin‐2‐one, was prepared as before by reacting 1‐benzyl‐5‐methylindoline‐2, 3‐dione with 4‐methoxyaniline. The product was unambiguously characterized using elemental analysis, 1 H and 13 C‐NMR spectroscopy, and its new single‐crystal X‐ray structural analysis. Molecular orbital calculations were conducted in order to investigate the structures and relative stabilities of the ( E ) and ( Z ) isomers of 1‐benzyl‐3‐([4 methoxyphenyl]‐imino)‐5‐methylindolin‐2‐one. Specific attention was paid to the ( E ) isomer. The available crystallographic experimental data for the latter ensured also validation of the model structures computationally derived at the theoretical B3LYP/6‐31G(d, p) level. Abstract : ​