Browsing by Author "Isin, Dilara Ozbakir"
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Computational Investigation of the Substituent Effect on the Intramolecular Proton Transfer Reaction of 3-Hydroxytropolone
Gul, Vedat; Isin, Dilara Ozbakir (CHINESE JOURNAL STRUCTURAL CHEMISTRY, 2014)The effects of substituent type and position on the proton transfer reaction of 3-hydroxytropolone (3-OHTRN) have been investigated theoretically by using density functional theory at the level of B3LYP/ 6-31+G** method. ... -
Computational study of the intramolecular proton transfer reactions of 3-hydroxytropolone (2,7-dihydroxycyclohepta-2,4,6-trien-1-one) and its dimers
Isin, Dilara Ozbakir; Karakus, Nihat (SPRINGER, 2010)The proton transfer reaction and dimerization processes of 3-hydroxytropolone (3-OHTRN) have been investigated using density functional theory (DFT) at the B3LYP/6-31+G** level. The influence of the solvent on the proton ... -
A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
Erdogan, Saban; Safi, Zaki S.; Kaya, Savas; Isin, Dilara Ozbakir; Guo, Lei; Kaya, Cemal (ELSEVIER SCIENCE BV, 2017)In this computational study, the adsorption and corrosion inhibition properties of some novel quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (Q1), 2-amino-7-hydroxy-4-(p-toly ... -
Quantum chemical study on the inhibition efficiencies of some sym-triazines as inhibitors for mild steel in acidic medium
Isin, Dilara Ozbakir; Karakus, Nihat (ELSEVIER SCIENCE BV, 2015)Quantum chemical calculations using density functional theory (DFT) at the B3LYP/6-31++G(d,p) basis set level were performed on five sym-triazines used as corrosion inhibitors for mild steel in acidic medium to determine ... -
Theoretical study on the investigation of antioxidant properties of some hydroxyanthraquinones
Isin, Dilara Ozbakir (TAYLOR & FRANCIS LTD, 2016)Anthraquinones are located in an important class of natural compounds having antioxidant properties. Quantum chemical calculations based on the density functional theory were employed to study the relationship between the ...