DENSITY FUNCTIONAL THEORY EVOLUTION OF 8-FLUORO-5-(4- ((METHYLAMINO)METHYL) PHENYL)- 3,4-DIHYDRO-2H-AZEPINO[5,4,3-CD] INDOL-1(6H)-ONE ADSORPTION BEHAVIOR ON ALUMINUM NITRIDE SURFACE

Akbaş E., Rüzgar A.

AL FARABI 12th INTERNATIONAL SCIENTIFIC RESEARCH AND INNOVATION CONGRESS, Almati, Kazakistan, 3 - 04 Mart 2024, ss.277-282

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Basıldığı Şehir: Almati
  • Basıldığı Ülke: Kazakistan
  • Sayfa Sayıları: ss.277-282
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

Indole and its derivatives are considered to be very important heterocyclic organic compounds used in many fields, especially in pharmacology and cosmetics. One of the most basic features that make indole and its derivatives stand out compared to other potential drug active ingredients is their ability to bind to many biological receptors with high selectivity. Studies with indole and its derivatives are carried out in two stages: synthesis activities and post-synthesis application studies. An important part of postsynthesis applications consists of studies on the development of new materials for energy and environmental technologies such as catalysts, fuel cells, batteries, sorbents, membranes and sensors. In the study, 8-Fluoro-5-(4-((methylamino) methyl) phenyl)-3,4-dihydro-2H-azepino[5,4,3-cd] indol1(6H)-one compound was evaluated using different parameters. The energy levels of this compound were calculated in detail using the DFT/DGDZVP method. As it is known, the results obtained from theoretical studies and the interpretation of these results are considered to be very critical processes for carrying out experimental studies with more economical and environmentally friendly methods. Especially in the last 20 years, hundreds of research groups have the DFT method used by has allowed obtaining extremely important results in terms of surface and material chemistry. HOMO and LUMO values, which are the most important parameters of the indole derivative examined in the study, were calculated by taking different interactions into consideration. In addition, the interaction between aluminum nitride and the indole derivative, which was the subject of the study, was examined in detail with reference to the different atoms in the structure of the indole derivative. In the final stage of the study, molecular electrostatic potential (MEP) maps of the complexes obtained as a result of the interaction between the examined compound and aluminum nitride were calculated and interpreted.