Crystal structure and quantum chemical calculations of (E)1-benzyl-3-((4-methoxyphenyl)imino)-5-methylindolin-2-one |
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| Authors: | Hend A. A. Abdel El-wahab Ahmed K. Hamdy Carola Schulzke Tarek Aboul-Fadl Wesam S. Qayed |
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| Affiliation: | 1. Department of Medicinal Chemistry, Faculty of Pharmacy, Assuit University, Assuit, Egypt;2. Institut für Biochemie, Universität Greifswald, Greifswald, Germany |
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| 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, 1H and 13C-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. |
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