ADSORPTION BEHAVIOR OF 6-CHLORO-8-METHYL-9H-PURINE ON THE ALUMINUM NITRIDE SURFACE: DENSITY FUNCTIONAL THEORY BASED STUDIES

Akbaş E., Rüzgar A.

International Aegean Conferences-IX, İzmir, Türkiye, 23 - 25 Şubat 2024, ss.380-386

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Basıldığı Şehir: İzmir
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.380-386
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

Purines and their derivatives, which have been the subject of many research/application studies in recent years due to their interesting biochemical/physicochemical properties, are among the most abundant heterocyclic compounds in nature. Purines, generally accepted as pyrimidinederived macromolecules, were first synthesized using uric acid. Today, the reaction of pyrimidine-4,5-diamine with formic acid is used in purine synthesis. In addition to this reaction, there are also synthesis reactions in which imidazole rings carrying functional groups at carbon atoms 4 and 5 are used as starting materials. The results obtained from the studies carried out to determine the biological properties of purines have revealed that these compounds have antiviral, antifungal and antibacterial properties. Studies using spectrophotometric methods have also found that purines have remarkable physicochemical properties. In the study, the adsorption parameters of 6-chloro-8 methyl-9-H-purine were examined in detail at DFT/DGDZVP levels. As is known, theoretical studies are considered to be extremely critical processes that allow experimental studies to be carried out in an economical and environmentally friendly way. In the study, the structure of the compound examined HOMO and LUMO values, which are the most important parameters, were calculated taking into account different interactions. In addition, the interaction between aluminum nitride and the purine derivative subject to the study was examined in detail with reference to the nitrogen atoms and chlorine atoms in the purine structure. In the final stage of the study, the interaction between purine and aluminum nitrite was examined. Molecular electrostatic potential (MEP) maps of the complexes obtained as a result of the interaction between them were calculated and interpreted. The theoretical results obtained from the studies are aimed to contribute to the realization of experimental studies under more economical and environmentally friendly conditions.