Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron

Kaya, Savaş; Kaya, Cengiz; Guo, Lei; Kandemi̇rlı, Fatma; Tüzün, Burak; Uğurlu, İlkay; Madkour, Loutfy H.; Saraçoğlu, Murat

doi:10.1016/j.molliq.2016.03.042

Cited by 121 publications

(33 citation statements)

References 46 publications

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“…Electronegativity (χ), is again an important property which explains the molecular reactivity and stability . It was seen that amongst the various polymer used, PVA showed the lowest χ value thereby undergoing the enhanced growth of CaCO 3 ,…”

Section: Figurementioning

confidence: 99%

Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Patel

2018

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Morphology modification in the synthesized Precipitated Calcium Carbonate (PCC) is done using template made of surfactant: cetyltrimethylammonium bromide (CTAB) with different linear polymers: polyvinyl alcohol (PVA), polyvinyl acetate (PVAc), polyethylene glycol (PEG), and Pluronics® (tri‐block copolymers: PEO‐PPO‐PEO): F98 and F127. In this work, we report a systematic physico‐chemical characterization of such surfactant‐polymer templates. The idea of electrostatic interaction is conceived from electrokinetic/zeta potential (ζ) variation as a function of different polymers used in the surfactant‐polymer template. ζ value highlighted the plausible adsorbed potential at shear plane of PCC resulting in the varied structural changes which are evidently been supported by microscopic findings. Further, the thermal study provided quantitative and qualitative information of the decomposition due to mass loss. In addition, molecular simulations were performed to correlate the nano‐scale morphology changes occurring in PCC using Density Functional Theory (DFT)/B3LYP with basis set 3–21G method.

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Section: Figurementioning

confidence: 99%

Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Patel

2018

ChemistrySelect

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“…If a molecule has a large energy gap, it is called hard and other wise is called soft [28]. Softness is a measure of the polarizability and soft molecules give more easily electrons to an electron acceptor molecule or surface [23]. The calculated chemical hardness, softness and energy gap are given in Table 2.…”

Section: Resultsmentioning

confidence: 99%

“…The chemical potential, electronegativity and hardness are descriptors for the predictions about chemical properties of molecules [29]. Electronegativity that represents the power to attract the electrons of chemical species is a useful quantity in the prediction of inhibitive performance of molecules [23]. The electronegativity values of active molecules 60 and 61 are more than those of in active molecules 24 and 78 ( Table 2).…”

Section: Resultsmentioning

confidence: 99%

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Structure-activity relationships of 2-pyridinone derivatives for HIV-1- specific reverse transcriptase inhibitors: with ETM And ANNs

Sayıner¹,

Lawar²,

Димогло³

et al. 2017

Virol Res Rev

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The aim of this study is to find the relationship between HIV-1 activity and chemical structure for 2-Pyridinone derivatives by using the Electron-Topological Method (ETM). Data for ETM were obtained quantum mechanical calculations. Quantum chemical calculations were performed after the conformational analysis. By using the data obtained from quantum chemical calculation results ETM were perfomed and pharmacophere and anti-pharmacophere fragments for the HIV-1-specific Reverse Transcriptase inhibitors were explained. Conformational analysis and quantum-chemical calculations of 2-pyridinone derivatives were carried out by using B3LYP method with basis set of the 6-311G(d,p) in order to determine molecular properties. The descriptors of HOMO, LUMO, HOMO-LUMO energy gap, chemical hardness, chemical softness, electro-negativity, chemical potential, dipole moment etc. were calculated and tabulated in order to employed in statistical analyses that are Linear Discriminant Analysis (LDA) and Artificial Neural Networks (ANNs). By doing so, the linear and non-linear sections of data structure are investigated and their corresponding descriptors having impact on dependent variable has been found. We see from the fragment properties atoms found in benzoxazole groups give rise to activity of the molecules, and atoms in the naphthyl groups causes breaking the activity.

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“…The HOMO and LUMO values of the molecules were used to explain the molecular activity. The chemical reactivity parameters of the molecules, such as Energy of the Highest Occupied Molecular Orbital ( E HOMO ), Energy of the Lowest Unoccupied Molecular Orbital (E LUMO ), Δ E (HOMO – LUMO energy gap), electronegativity ( χ ), chemical potential ( μ ), chemical hardness ( η ), electrophilicity ( ω ), nucleophilicity ( ε ), global softness ( σ ), and proton affinity (PA) were used to obtain information about the activities of the molecules:

μ = - χ = {(\frac{\partial E}{\partial N})}_{υ ((), r)}

η = \frac{1}{2} {(\frac{\partial^{2} E}{\partial N^{2}})}_{υ ((), r)} = \frac{1}{2} ((), \frac{\partial μ}{\partial N})

…”

Section: Methodsmentioning

confidence: 99%

Turn‐on fluorescent probe for Zn²⁺ ions based on thiazolidine derivative

Bilgiçli

Günsel

et al. 2020

Applied Organom Chemis

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In this study, simple on–off fluorescent/UV–visible (UV–Vis) probes were easily prepared using 2‐(2‐hydroxyphenyl)thiazolidine‐4‐carboxylic acid (Sen‐1) and/or 2‐(2‐hydroxy‐5‐nitrophenyl)thiazolidine‐4‐carboxylic acid (Sen‐2) for fast detection of Zn2+ ions. Their sensing properties towards common metal ions were investigated using UV–Vis and fluorescence spectroscopies. Sen‐1 and Sen‐2 displayed a significant change with the addition of Zn2+ ions in the UV–Vis spectra. The addition of Zn2+ ions induced a 104 nm bathochromic shift for Sen‐1. The binding ratio towards Zn2+ metal ions was determined to be 1:1 by using Job plot analysis and fluorescence spectroscopy. The association constant and free energy (ΔG) of Sen‐1 and Sen‐2 towards Zn2+ ions were calculated by the Benesi–Hildebrand equation. The limit of detection of Sen‐1 towards Zn2+ ions is 3.73 × 10−8 M, which is about 1/100 of the value recommended by the World Health Organization for drinking water. Sen‐1 was successfully applied to detect Zn2+ ions in water samples and the fluorescence test strip was prepared for visual detection of Zn2+ ions. Finally, the quantum chemical parameters of Sen‐1 and Sen‐2, such as highest occupied molecular orbital, lowest unoccupied molecular orbital, and chemical hardness, were investigated by the Becke, three‐parameter, Lee–Yang–Parr, Hartree–Fock, and M062x methods.

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Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron

Cited by 121 publications

References 46 publications

Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Structure-activity relationships of 2-pyridinone derivatives for HIV-1- specific reverse transcriptase inhibitors: with ETM And ANNs

Turn‐on fluorescent probe for Zn²⁺ ions based on thiazolidine derivative

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Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron

Cited by 121 publications

References 46 publications

Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Structure-activity relationships of 2-pyridinone derivatives for HIV-1- specific reverse transcriptase inhibitors: with ETM And ANNs

Turn‐on fluorescent probe for Zn2+ ions based on thiazolidine derivative

Contact Info

Product

Resources

About

Turn‐on fluorescent probe for Zn²⁺ ions based on thiazolidine derivative