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.

İTÜ Informatics Institute

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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, 

  • List of Most Influential Scientists; Associate Professor. B. Uğur Töreyin (article by Dr. John PA Ioannidis, K. W. Boyack and J. Baas published in the journal PLOS Biology)
  • Beltus Nkwawir Wiysobunri, the best project award in the Science category, in the 2020 International Students Project Competition
  • Argenit company, of which Dr. Abdulkerim Çapar is among the founding partners, received the "National-International Supports" First Prize of ITU ARI Teknokent.
  • TÜBİTAK 2242 University Students Project Competition in Priority Areas: Istanbul region first place - Ahmet Burak Özyurt
  • Best Presentation Award at ICAT'18 Conference: Sena Efsun Cebeci, 2018
  • Tubitak Incentive Award; 2016 Assoc. Prof. Adem Tekin
  • “Technical Paper” and “Willis H. Carrier” Award by the American Heating, Cooling and Air Conditioning Association; 2016 Assist. Prof. Dr. H. Salih Erden
  • Science Heroes Association Young Scientist of the Year Award; 2016 Assoc. B. Uğur Töreyin Best Poster Award at PRACEdays 2016 conference; Samet Demir
  • ITU Most Successful Thesis Award; 2016 Hatice Gokcan

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