Informatics Institute faculty member Fethiye Aylin Sungur coauthored paper titled 'Mechanistic insights into the challenges of organocatalytic Beckmann rearrangement reactions' has been published in 'Organic & Biomolecular Chemistry' on 29th December 2022. 

DOI: https://doi.org/10.1039/D2OB01641A

Abstract:
Organocatalytic Beckmann rearrangement (BKR) reactions are of great interest for synthetic chemists interested in “green chemistry”. There are different proposals for the reaction mechanism depending on the experimental conditions. Clarifying the details of the BKR reaction mechanism is important for the selectivity of amides and lactams yet to be synthesized. In this study, the DFT computational method at the M06-2X/6-31+G(d,p) level of theory in conjunction with the implicit PCM solvation method has been used to elucidate alternative pathways for the Beckmann rearrangement reaction at elevated temperatures. The results enabled us to explain details of the Beckmann rearrangement reaction via a Meisenheimer complex where the process was thermodynamically driven. Meisenheimer complexes are found to be highly stable species due to the presence of aromatic ring systems allowing electron delocalization.

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ITU Informatics Institute provides graduate-level education and research in applied informatics, computer sciences, computational science and engineering, communication systems under the following programs.

Faculty members and students conduct research supported by national and international organızatıons in the fields of electromagnetic fields, communication systems/regulations, computational materials design, computational chemistry/biology, cryptography, signal/data processing/visualization, big data management, climate and ocean sciences, 

  • The paper titled “Non-Invasive Complete Hemodynamic Model to Investigate the Effect of Multi-Stenosis in Patient-Specific Coronary Arteries”, jointly prepared by research assistants Hacer Duzman and E. Cenk Ersan, andProf. Dr. M. Serdar Çelebi from the Computational Science and Engineering Program, has been awarded the Best Paper Award at the ESM’25. (22-24 Oct. 2025 Belgium)
  • Hacer Duzman and Muhammed Enis Şen, PhD students of Computational Science and Engineering Program, received awards in the "5 Minute Thesis Competition" organized at the "Başarım 2024 8th National High Performance Computing Conference".

There is also a High Performance Computing Laboratory established with the support of the State Planning Organization within the Institute.