Synthesis, crystal structure and DFT study
of ethyl 5-(trimethylsilyl)-1-1H-pyrazole-3-carboxylate
- Received: February, 11, 2023
- Revised: March, 4, 2023
- Accepted for publication: March, 4, 2023
- DOI 10.26902/JSC_id108996
- EDN: DLNBNU
- Views: 253
1 Guizhou Engineering Laboratory for Synthetic Drugs, Guiyang, P. R. China
2 School of Pharmaceutical Sciences, Guizhou University, Guiyang, P. R. China
Ethyl 5-(trimethylsilyl)-1-1H-pyrazole-3-carboxylate is a broad-spectrum bioactive derivative of pyrazole. In this study, this compound was synthesized, and its purity was analyzed using IR, 1H NMR, 13C NMR, and MS. At
the same time, the single crystal of the title compound was determined through
X-ray diffraction analysis. Moreover, the optimal structure of the molecule was
calculated using density functional theory (DFT) calculations and compared with
the X-ray diffraction data. The results of conformational analysis revealed
that the optimized molecular structure obtained from DFT calculations was
equivalent to that obtained from X-ray diffraction analysis. The crystal
structure determined using single crystal diffraction is consistent with that
of the title compound. In addition, the molecular electrostatic potential and
leading molecular orbitals of the title compound were further investigated
using DFT calculations, and insights into some of the physical and chemical
properties of the compound were achieved.
Keywords: synthesis, X-ray diffraction, DFT, vibration analysis
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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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