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  • Küçük Resim
    Öğe
    Synthesis, characterization, quantum chemical studies and electrochemical performance of new 4,7-dihydrotetrazolo[1,5-a]pyrimidine derivatives
    (SpringerLink, 2019-03-22) Akbaş, Esvet; Çelik, Savaş; Ergan, Erdem; Levent, Abdulkadir
    In this study, 4,7-dihydrotetrazolo[1, 5-a]pyrimidine derivatives (1–5) were prepared via Multicomponent Cyclocondensation Reactions (MCRs). All structures were determined by using FT-IR, 1H/13C NMR and elemental analyses. The compounds were investigated as corrosion inhibitors using density functional theory (DFT) at the level of B3LYP/6-31G (d, p). According to the calculations, compound 1 appears to be a good inhibitor for corrosion. In addition, the electrochemical properties of the novel systems were investigated by CV.
  • Küçük Resim
    Öğe
    Synthesis, theoretical calculation, electrochemistry and total antioxidant capacity of 5-benzoyl-6-phenyl-4-(4-methoxyphenyl)-1,2,3,4-tetrahydro-2-thioxopyrimidine and derivatives
    (ScienceDirect, 2017-02-07) Ergan, Erdem; Akbaş, Esvet; Levent, Abdulkadir; Şahin, Ertan; Konuş, Metin; Seferoğlu, Nurgül
    5-Benzoyl-6-phenyl-4-(4-mehtoxyphenyl)-1,2,3,4-tetrahydro-2-thioxopyrimidine (1) have been pre-paredviaBiginelli cyclocondensation reaction in acetic acid under reflux condition in good yield. Thestructure of1was determined by using spectroscopic techniques like1H/13C NMR and elemental ana-lyses. And also their molecular characterizations of compounds were analyzed by X-ray crystal analysis. Aseries of novel pyrimidine derivatives were obtained by reaction compound1with various reactive. Allsynthesized pyrimidine derivatives and related keto and enol tautomeric forms have been optimizedgeometrically with DFT in Gaussian at the B3LYP/6-31þG (d, p) level in order to obtain informationabout the 3D geometries and electronic structures. The results showed that the keto tautomer is morestable than enol tautomer. However, the non-linear optical (NLO) properties were evaluated theoreti-cally. The electrochemical properties of the novel compounds were investigated by CV and DPV. Inaddition, the total antioxidant capacities of all new synthesized compounds were measured in vitro byABTS assay.