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  • Küçük Resim
    Öğe
    Determination of electronic characteristics of tetrahydro pyrimidine derivatives and investigation of usability as anti-corrosion
    (2021) Okay, Murat; Akbas, Esvet; Ergan, Erdem; Akbaş, Begüm Çağla
    Corrosion of metallic structures is a serious problem in mostindustries worldwide. This problem can be controlled by theaddition of chemicals capable of adsorption onto the metalsurface. The metal can be isolated from the corrosiveenvironment. These chemicals are often selected from groupscontaining free electron pairs and / or ? electrons, which are richin functional groups. In this study, electronic structures HighestMolecular Orbital (HOMO), Lowest Occupied MolecularOrbital (LUMO), MEP, energy gap (?E), ionization potential(I), electron affinity (A), chemical structure of pyrimidinederivative compounds containing unpaired electron pairs, ?electrons, functional groups such as N, O and S hardness andsoftness (S), general electrophilic index (?), transmittedelectron fraction index (?N) and recovery (backEbackdonation) properties of quantum chemical calculation methodsto investigate the properties of the selected compounds in thisdirection and adsorbed to the surface with the quantumchemical calculation methods. The aim of this study is todetermine the efficiency of synthesized compounds as anticorrosion materials and to provide new gains to the industry inthis sense.
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    Öğe
    Theoretical calculation of newly synthesized tetrazolopyrimidine derivatives as a potential corrosion inhibitor
    (Serbian Chemical Soc, 2022) Ergan, Erdem; Seker, Nurullah; Akbas, Begum Cagla; Akbas, Esvet
    In this work, we wanted to define a general and comprehensive strategy for the synthesis of tetrazolo[1,5-a]pyrimidine derivatives. For this purpose, we obtained new tetrazolo[1,5-a]pyrimidine molecules via the mercury-promoted desulfurization reaction, including hydrolysis, cyclizations, and eliminations. All of the molecules were characterized by FT-IR, H-1-NMR, C-13-NMR, and elemental analysis. On the other hand, the potentials of compounds as corrosion inhibitors were calculated at B3LYP/6-31G (d, p) level via density functional theory (DFT).