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Spirocyclic butenolides with p-fluorophenylthiazolylhydrazone groups: Structural analysis through NMR, crystal diffraction and DFT calculation
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DOI：10.1016/j.molstruc.2026.146091.png)
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Abstract
En 中文
Spirocyclic butenolide compounds with thiazolylhydrazone group were designed, synthesized, and their structures were characterized by 1H, 13C, 19F NMR and HR-ESI-MS. The 1H and 13C NMR signals assignment were completed by 2D COSY, HSQC, HMBC and NOESY spectral analyses. The crystal structure of compound 3a was analyzed by single crystal X-ray diffraction, and confirmed the identification of C = N double bond configuration. Potential energy surface scanning was used to explain the reason for the presence of molecules in the unit cell. Single-point energies of all configuration for (E)-3a and (Z)-3a were calculated to explain the results that (E)-and (Z)-configuration products were obtained with about 10: 1 ratio in the synthesis experiment, which were rationalized by the noncovalent interaction analysis. Charge distribution and potential variation were obtained by electrostatic potential analysis. Frontier molecular orbital was used to discuss electrophilic and nucleophilic attributes of compounds.
Keywords:
Synthesis
Thiazole
Spirocyclic butenolide
Configuration
Single crystal
DFT calculation
Journal
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4.7
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3.5W
Citations:
6.6W
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Cited Papers