Burak Tüzün

Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches

The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienylcarbonyl)-benzotriazole (TBTA), 2-phosphonoacetic acid (PAA) and 4-phosphonobutyric acid (PBA) on the corrosion of aluminum were investigated by quantum chemical calculations and by molecular dynamics simulations. Global reactivity descriptors such as EHOMO, ELUMO, HOMO–LUMO energy gap (ΔE), chemical hardness (η), softness (σ), electronegativity (χ), proton affinity (PA), electrophilicity (ω) and nucleophilicity (e) have been calculated and discussed. The analysis of the adsorption behavior of these mentioned inhibitors on the Al (111) surface was investigated using molecular dynamics simulations. The binding energies on the Al (111) surface of the studied compounds followed the order: PBTA > TBTA > PBA > PAA. The results obtained in this study are compatible with experimental data and it is proposed that the above mentioned molecules can be successfully used to prevent the corrosion of aluminum metal.

Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study

It is known that iron is one of the most widely used metals in industrial production. In this work, the inhibition performances of three thiophene derivatives on the corrosion of iron were investigated in the light of several theoretical approaches. In the section including DFT calculations, several global reactivity descriptors such as EHOMO, ELUMO, ionization energy (I), electron affinity (A), HOMO-LUMO energy gap (ΔE), chemical hardness (η), softness (σ), as well as local reactivity descriptors like Fukui indices, local softness, and local electrophilicity were considered and discussed. The adsorption behaviors of considered thiophene derivatives on Fe(110) surface were investigated using molecular dynamics simulation approach. To determine the most active corrosion inhibitor among studied thiophene derivatives, we used the principle component analysis (PCA) and agglomerative hierarchical cluster analysis (AHCA). Accordingly, all data obtained using various theoretical calculation techniques are consistent with experiments.

Novel type ketone-substituted metallophthalocyanines: synthesis, spectral, structural, computational and anticancer studies

This work reports on the synthesis and characterization of phthalocyanines (M = Cu(II) (2), Zn(II) (3) In(III) (4) and Co(II) (5)) peripherally tetra-substituted with 1-(4-hydroxyphenyl)propan-1-one. Confirmation of the synthesized phthalocyanine structures are performed with a combination of elemental analysis, FTIR, 1H-NMR, 13C-NMR, UV-vis and MALDI-MS SEM and spectral data. Their aggregation properties were examined in THF by UV-vis. Spectral and photophysical (fluorescence quantum yield) properties of complexes (2–4) were reported in THF (tetrahydrofuran). These results suggest that the metal in the core of the phthalocyanine plays an important role in the fluorescence quantum yields ΦF of the synthesized complexes (2–4). Also, the anticancer activities of complexes were studied on MCF-7, MG63, and L929 cell lines. Finally, all synthesized phthalocyanines were investigated by quantum chemical studies. Chemical reactivity parameters such as EHOMO, ELUMO, ΔE (HOMO–LUMO energy gap) were calculated by Gaussian software.

Investigation of DNA–RNA Molecules for the Efficiency and Activity of Corrosion Inhibition by DFT and Molecular Docking

DNA and RNA molecules consist of five molecules. The activity and corrosion inhibition properties of these five molecules namely guanine, adenine, cytosine, thymine, uracil were performed by quantum chemical calculation and molecular docking. All different parameter such as EHOMO, ELUMO, ΔE (HOMO–LUMO energy gap), electronegativity, chemical potential, chemical hardness, electrophilicity, nucleophilicity, global softness, and proton affinity have been calculated and discussed. The interaction between studied molecules and B-DNA dodecamer is examined to find the activity of studied molecules in molecular docking calculations. Activity and corrosion inhibition ranking of studied compounds followed the order: guanine > adenine > cytosine > thymine > uracil and this ranking obtained is consistent with the experimental data.

4D-QSAR Study of Some Pyrazole Pyridine Carboxylic Acid Derivatives By Electron Conformational-Genetic Algorithm Method

INTRODUCTION In the present work, pharmacophore identification and biological activity prediction for 86 pyrazole pyridine carboxylic acid derivatives were made using the electron conformational genetic algorithm approach which was introduced as a 4D-QSAR analysis by us in recent years. In the light of the data obtained from quantum chemical calculations at HF/6-311 G** level, the Electron Conformational Matrices of Congruity (ECMC) were constructed by EMRE software. Comparing the matrices, electron conformational submatrix of activity (ECSA, Pha) was revealed that are common for these compounds within a minimum tolerance. A parameter pool was generated considering the obtained pharmacophore. METHODS To determine the theoretical biological activity of molecules and identify the best subset of variables affecting bioactivities, we used the nonlinear least square regression method and genetic algorithm. RESULTS The results obtained in this study are in good agreement with the experimental data presented in the literature. The model for training and test sets attained by the optimum 12 parameters gave highly satisfactory results with R2 training= 0.889, q2=0.839 and SEtraining=0.066, q2 ext1 = 0.770, q2 ext2 = 0.750, q2 ext3=0.824, ccctr = 0.941, ccctest = 0.869 and cccall = 0.927.