Stereoselective synthesis, structure and DFT studies on fluoro- and nitro- substituted spirooxindole-pyrrolidine heterocyclic hybrids

•Structurally diverse spirooxindole-pyrrolidine molecular scaffolds achieved.•Their molecular structures were elucidated from NMR, X-ray and DFT studies.•Hirshfeld analysis was performed to determine different intermolecular contacts.•DFT computed parameters are in good agreement with experimental f...

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Veröffentlicht in:Journal of molecular structure 2021-08, Vol.1237, p.130396, Article 130396
Hauptverfasser: Almansour, Abdulrahman I., Arumugam, Natarajan, Soliman, Saied M., Krishnamoorthy, Bellie Sundaram, Halet, Jean-Francois, Priya, R. Vishnu, Suresh, J., Al-thamili, Dhaifallah M., Al-aizari, Faiz A., Kumar, Raju Suresh
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Sprache:eng
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Zusammenfassung:•Structurally diverse spirooxindole-pyrrolidine molecular scaffolds achieved.•Their molecular structures were elucidated from NMR, X-ray and DFT studies.•Hirshfeld analysis was performed to determine different intermolecular contacts.•DFT computed parameters are in good agreement with experimental findings. Structurally diverse highly functionalized flouro- and nitro - substituted spirooxindole-pyrrolidine heterocyclic hybrids have been achieved in good yields. The molecular structure of these diverse spiroheterocyclic hybrids was elucidated by spectroscopic analysis and further confirmed by single crystal X-ray crystallographic studies and density functional theory (DFT) calculations. Analysis of molecular packing for these hybrids was performed using Hirshfeld analysis. Geometric parameters calculated by DFT are in good agreement with the experimental data obtained from X-ray crystallography. Structurally diverse highly functionalized flouro- and nitro - substituted spirooxindole-pyrrolidine molecular scaffolds have been achieved and their molecular structures were elucidated by NMR spectroscopy and X-ray crystallographic studies. Geometric parameters calculated by DFT are in good agreement with the experimental data obtained from the X-ray crystallography. [Display omitted]
ISSN:0022-2860
1872-8014
0022-2860
DOI:10.1016/j.molstruc.2021.130396