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Crystal structure and quantum chemical calculations of (E)1‐benzyl‐3‐((4‐methoxyphenyl)imino)‐5‐methylindolin‐2‐one

  • 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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Author: Hend A. A. Abdel El‐wahab, Ahmed K. Hamdy, Carola Schulzke, Tarek Aboul‐Fadl, Wesam S. Qayed
Parent Title (English):Journal of Heterocyclic Chemistry
Publisher:John Wiley & Sons, Inc.
Place of publication:Chichester, UK
Document Type:Article
Date of first Publication:2021/08/04
Release Date:2021/10/08
GND Keyword:-
First Page:1601
Last Page:1609
Faculties:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie und Biochemie
Licence (German):License LogoCreative Commons - Namensnennung-Keine Bearbeitung