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Journals / Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik / 2016 / Cilt: 17 - Sayı: 4

THE SPECTROSCOPIC ANALYSIS OF 2,4'-DIBROMOACETOPHENONE MOLECULE BY USING QUANTUM CHEMICAL CALCULATIONS

Etem KÖSE
Pages
677–702
Publication Date
2022-10-11
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The results are showed consistent with the obtained experimental results.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:A spectroscopic investigation, used quantum chemical calculations, of 2,4'-dibromoacetophenone (2,4'-DBrA) molecule have been obtained in this paper.
📊
Key Findings & Data:The calculations were supported the experimental results by IR, 1H and 13C NMR techniques.
💡
Conclusion & Impact:The results are showed consistent with the obtained experimental results.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

A spectroscopic investigation, used quantum chemical calculations, of 2,4'-dibromoacetophenone (2,4'-DBrA) molecule have been obtained in this paper. The calculations were supported the experimental results by IR, 1H and 13C NMR techniques. Geometrical parameters and optimized energies of 2,4'-DBrA molecule were performed by density functional theory (DFT) B3LYP method 6-311++G(d,p) basis sets. After the geometry optimization of 2,4'-DBrA the vibrational spectra were obtained for this structure. The fundamental vibrations were assigned to base on potential energy distribution (PED) of the vibrational modes by using VEDA 4 (Vibrational Energy Distribution Analysis) program. Density of states for total (TDOS), partial (PDOS) and also overlap population (OPDOS) analysis were obtained. 1H and 13C NMR chemical shifts were recorded by using the gauge-invariant atomic orbital (GIAO) method. Besides, electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT). Also, molecular electrostatic potential surface (MEPs) and thermodynamic properties were calculated for title molecule. The results are showed consistent with the obtained experimental results.

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Cite This Article

KÖSE, E. (2022). THE SPECTROSCOPIC ANALYSIS OF 2,4'-DIBROMOACETOPHENONE MOLECULE BY USING QUANTUM CHEMICAL CALCULATIONS. Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik, Cilt: 17 - Sayı: 4, 677–702. https://ajindex.com/articles/438334

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References (15)

  1. Griffin, R.N., Phosphorescence of Aromatic Ketones in Low-Temperature Glasses, Photochemistry and Photobiology. (1968) 7 159-173.
  2. Lutz, H., Duval, M.C., Breheret, E., Lindqvist, L., Solvent effects on acetophenone photoreduction studied by laser photolysis, The Journal of Physical Chemistry. (1972) 76 821-822.
  3. Scharf, G., Winefordner, J.D., Phosphorescence characteristics of acetophenone, benzophenone, p- aminobenzophenone and michlercs ketone in various environments, Talanta. (1986) 33 17-25.
  4. Proksch, P., Rodriguez, E., Chromenes and benzofurans of the asteraceae, their chemistry and biological significance, Phytochemistry. (1983) 22 2335-2348. Tomás-Barberán, F., Iniesta-Sanmartín, E., Tomás-Lorente, F., Rumbero, A., Antimicrobial phenolic compounds from three Spanish Helichrysum species, Phytochemistry. (1990) 29 1093-1095.
  5. Buckle, D.R., Smith, H., Cantello, B.C.C., Substituted ?-nitroacetophenones, (1976).
  6. Buckle, D.R., Smith, H., Cantello, B.C.C., Acetophenone derivatives, (1976).
  7. Sivakumar, P.M., Sheshayan, G., Doble, M., Experimental and QSAR of Acetophenones as Antibacterial Agents, Chemical Biology & Drug Design. (2008) 72 303-313.
  8. Sittig, M., Pharmaceutical manufacturing encyclopedia, Noyes publ., 1988.
  9. Amin, S.I., Walker, J.A., Process for preparing arylalkanoic acid derivatives, 1979.
  10. Zhang, X., Shan, L., Huang, H., Yang, X., Liang, X., Xing, A., et al., Rapid identification of acetophenones in two Cynanchum species using liquid chromatography-electrospray ionization tandem mass spectrometry., Journal of Pharmaceutical and Biomedical Analysis. (2009) 49 715-725.
  11. Liu, Z., Sun, Y., Wang, J., Zhu, H., Zhou, H., Hu, J., et al., Preparative isolation and purification of acetophenones from the Chinese medicinal plant Cynanchum bungei Decne. by high-speed counter- current chromatography, Separation and Purification Technology. (2008) 64 247-252.
  12. Cacchi, S., Fabrizi, G., Gavazza, F., Goggiamani, A., Palladium-Catalyzed Reaction of Aryl Iodides with Acetic Anhydride. A Carbon Monoxide-Free Synthesis of Acetophenones, Organic Letters. (2003) 5 289-291.
  13. Prasad, Y.R., Rao, a S., Rambabu, R., Synthesis of Some 4 '-Amino Chalcones and their Antiinflammatory and Antimicrobial Activity, Asian Journal of Chemistry. (2009) 21 907-914.
  14. Gupta, M.P., Prasad, S.M., The crystal structure of [alpha]-bromoacetophenone, Acta Crystallographica Section B. (1971) 27 1649-1653.
  15. Baker, L.-J., Copp, B.R., and Rickard, C.E.F., 2'-Amino-5'-bromoacetophenone, Acta Crystallograph