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Crystal structure and quantum chemical calculations of ( E )1‐benzyl‐3‐((4‐methoxyphenyl)imino)‐5‐methylindolin‐2‐one
Author(s) -
Abdel Elwahab Hend A. A.,
Hamdy Ahmed K.,
Schulzke Carola,
AboulFadl Tarek,
Qayed Wesam S.
Publication year - 2021
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.4284
Subject(s) - chemistry , schiff base , crystal structure , quantum chemical , nuclear magnetic resonance spectroscopy , crystallography , elemental analysis , single crystal , base (topology) , chemical shift , crystal (programming language) , spectroscopy , computational chemistry , molecule , stereochemistry , organic chemistry , mathematical analysis , mathematics , computer science , programming language , physics , quantum mechanics
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.
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