Browsing Makale Koleksiyonu by Author "Isin, Dilara Ozbakir"
Now showing items 1-4 of 4
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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 ...