Synthesis and charaterizations of the Schiff base derived
from 2-hydroxy-5-nitrobenzaldehyde alongwith Hirshfeld surface analysis and computational study
- Received: March, 21, 2023
- Revised: April, 10, 2023
- Accepted for publication: April, 14, 2023
- DOI 10.26902/JSC_id111187
- EDN: GJNQWO
- Views: 172
1 Department of Physics, Faculty of Sciences, Ondokuz Mayıs University, Atakum, Samsun, Turkey
2 Department of Physics, University of Sargodha, Sargodha, Punjab, Pakistan
3 Department of Chemistry, Faculty of Sciences, Ondokuz Mayıs University, Atakum, Samsun, Turkey
The current research work is about the synthesis of the novel Schiff base obtained by the condensation reaction of 2-hydroxy-5-nıtrobenzaldehyde with 3-fluoroaniline. The synthesized compound is characterized by IR spectroscopy and single crystal X-rays diffraction (SC-XRD) technique. SC-XRD inferred that C—H⋯O and off-set π⋯π stacking interactions are the main features of the supramolecular assembly. Hirshfeld surface analysis is performed to shield more light on the intermolecular interactions. Mechanical strength of the crystal is predicted by the void analysis. Moreover, the interaction energy between molecular pairs and energy frameworks are computed by using B3LYP/6-31G(d,p)
electron density model in order to understand the topology of the crystal.
Keywords: Schiff base, single crystal X-ray diffraction, supramolecular assembly, Hirshfeld surface analysis, interaction energy between molecular pairs and energy frameworks
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Импакт-фактор 2024 1.4 |
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Срок опубликования 4 мес |
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XII Национальная кристаллохимическая конференция Апатиты, 4–12 июля 2026 г. |
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