Synthesis, crystal structure, Hirshfeld surface analysis
and DFT studies of (Z)-1-(2-(4-nitrophenyl)hydrazineylidene)naphthalen-2(1H)-one
- Received: May, 7, 2023
- Revised: May, 29, 2023
- Accepted for publication: May, 31, 2023
- DOI 10.26902/JSC_id114403
- EDN: CAFKEH
- Views: 183
Department of Radiotherapy, Vocational School, Biruni University, Istanbul, Turkey
A new Schiff base compound, (Z)-1-(2-(4-nitrophenyl)hydrazineylidene)naphthalen-2(1H)-one, was prepared and structurally characterized by single-crystal X-ray diffraction. The compound crystallizes in the P2/n monoclinic space group with a = 15.9421(6) Å, b = 7.7607(3) Å, c = 21.8052(9) Å, and β = 92.946(3)°. The molecular geometry
of the compound was optimized using density functional theory calculation at
HSEH1PBE/cc-pvdz level. Hirshfeld surface analyses for the compound were presented
and discussed. The computational findings show that theoretical geometric
parameters are consistent with experimental ones. The calculated and experimental
results show the title compound tends to the hydrazone (NH) form. Stabilization
of the crystal structure was achieved by means of intramolecular N—H⋯O and intermolecular C—H⋯O interactions.
Keywords: Schiff base, X-ray structure, spectroscopy, DFT calculation, proton transfer
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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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