Browsing by Author "Ergan, E."

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Investigation of Electronic Properties of Substituted Pyrimidine Derivatives With Density Functional Theory
(ISRES Publishing, 2019) Ergan, E.; Akbas, E.
Quantum chemical calculations are widely used in the reactivity of organic compounds. The configuration in the methodology reached a point where the reasonably predicted properties could be obtained from the density functional theory (DFT) calculations. The geometry and molecular orbitals of organic compounds are characterized by their activities. The electronic properties of the compounds are related to the frontier orbital energy of highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), and energy gap (ΔE LUMO-HOMO). In this study, compounds of pyrimidine have been researched the electronic properties using density functional theory. © 2019 Published by ISRES.
Quantum Chemical Calculations for Corrosion Inhibition of Pyrimidine Derivatives
(ISRES Publishing, 2019) Akbas, E.; Ergan, E.; Donmez, H.
The inhibition properties of compounds have been correlated with frontier orbital energy of highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), and energy gap (ΔELUMO–HOMO). There is a good correlation between the speed of corrosion and EHOMO that is often associated with the electron donating ability of the molecule. The literature shows that the adsorption of the molecule on the metal surface can occur on the basis of donor–acceptor interactions between the lone pairs on hetero atoms or π electrons of the molecule and the empty d orbital of the metal atom. In the present work, pyrimidine derivatives have been investigated as corrosion inhibitors for iron using density functional theory. © 2019 Published by ISRES.
Synthesis, Characterization, Antioxidant Properties and Dft Calculation of Some New Pyrimidine Derivatives
(Taylor and Francis Ltd., 2019) Akbas, E.; Ergan, E.; Sahin, E.; Ekin, S.; Cakir, M.; Karakus, Y.
In this study, 5-benzoyl-4-(4-(methylthio)phenyl)-6-phenyl-1,2,3,4-tetrahydro-2-thioxo (1), oxo (2) and imino (3) pyrimidine derivatives were prepared via Multicomponent Cyclocondensation Reactions (MCRs). The compounds thiazolo[3,2-a]pyrimidin-3(5H)-one (4) and thiazin-4(6H)-one (5) were obtained via the reaction of compound 1 with bromoacetic acid and 3-bromopropionic acid, respectively. Structures were determined by using FT-IR, 1H/13C NMR and elemental analyses. Also the compounds 4 and 5 were analyzed by X-ray single crystal analysis. All compounds were investigated as corrosion inhibitors using density functional theory (DFT) at the level of B3LYP/6-31G (d, p). According to the calculations, the compound 3 appears to be a good inhibitor for corrosion. On the other hand, total antioxidant properties were measured in vitro by DPPH•, ABTS•+ test, hemolysis of phenylhydrazine erythrocytes and metal chelating effect. The results were compared with standard antioxidants such as trolox and α-tocopherol. These data revealed that compounds 1, 2 and 5 are more active with respect to 3 and 4 in scavenging the radicals. © 2018, © 2018 Taylor & Francis Group, LLC.