Polymeric surfactants as ideal substitutes for sustainable corrosion protection: A perspective on colloidal and interface properties
Surfactants are well known for their colloidal and corrosion inhibition potential (CIP) due to
their strong propensity to interact with metallic surfaces. However, because of their small …
their strong propensity to interact with metallic surfaces. However, because of their small …
Optimization of the corrosion inhibition performance of 2-mercaptobenzothiazole for carbon steel in HCl media using response surface methodology
S Ahmadi, A Khormali - Fuel, 2024 - Elsevier
In this work, the corrosion inhibition performance of 2-mercaptobenzothiazole (2-MBT) was
investigated for carbon steel in 1 M HCl by examining the simultaneous effects of …
investigated for carbon steel in 1 M HCl by examining the simultaneous effects of …
[HTML][HTML] Structural (monomer and dimer), spectroscopic (FT-IR, FT-Raman, UV–Vis and NMR) and solvent effect (polar and nonpolar) studies of 2‑methoxy-4-vinyl …
P Rajkumar, S Selvaraj, P Anthoniammal… - Chemical Physics …, 2023 - Elsevier
The structural aspects of 2‑methoxy-4-vinyl phenol (2M4VP) were examined by analyzing
both the monomeric and dimeric forms of the highly stable conformer, which were found …
both the monomeric and dimeric forms of the highly stable conformer, which were found …
Molecular simulation of naringin combined with experimental elucidation–Pharmaceutical activity and Molecular docking against Breast cancer
In this work, quantum chemical simulations based on density functional theory (DFT) were
utilized to explore the structural and spectroscopic features of naringin. The breast cancer …
utilized to explore the structural and spectroscopic features of naringin. The breast cancer …
Combined electrochemical, DFT/MD-simulation and hybrid machine learning based on ANN-ANFIS models for prediction of doxorubicin drug as corrosion inhibitor for …
FE Abeng, VC Anadebe - Computational and Theoretical Chemistry, 2023 - Elsevier
In this work, Doxorubicin drug was used as mild steel corrosion inhibitor in 0.5 MH 2 SO 4
solution. Herein, standard techniques like gravimetric, electrochemical measurement …
solution. Herein, standard techniques like gravimetric, electrochemical measurement …
Synthesis, solvent-solute interactions (polar and non-polar), spectroscopic insights, topological aspects, Fukui functions, molecular docking, ADME, and donor …
AR Kumar, S Selvaraj, GPS Mol, M Selvaraj… - Journal of Molecular …, 2024 - Elsevier
The favorite heteroatom-containing compound, 2-(trifluoromethyl) benzimidazole (2TFMBI),
was synthesized and experimentally characterized using spectroscopic techniques. Density …
was synthesized and experimentally characterized using spectroscopic techniques. Density …
Synthesis, electronic structure, UV–vis, wave function, and molecular docking studies of Schiff base (Z)-N-(thiazol-2-yl)-4-((thiophene-2-ylmethylene) amino) …
A Kanagavalli, G Thilagavathi… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Abstract The (Z)-N-(thiazol-2-yl)-4-((thiophene-2-ylmethylene) amino) benzenesulfonamide
(TH2TH) were synthesized. The geometry was optimized by density functional theory (DFT) …
(TH2TH) were synthesized. The geometry was optimized by density functional theory (DFT) …
[HTML][HTML] Spectroscopic (FT-IR, FT-Raman, NMR and UV–visible), ADMET and molecular docking investigation of aztreonam as anti-tuberculosis agent
Abstract The FT-IR and FT-Raman spectra was recorded within the range of 4000-500 cm−
1 and compared with the theoretically obtained spectra. The 13 C and 1 H NMR chemical …
1 and compared with the theoretically obtained spectra. The 13 C and 1 H NMR chemical …
Solvent effect on the self-association of the 1, 2, 4-triazole: A DFT study
M Khodiev, U Holikulov, A Jumabaev… - Journal of Molecular …, 2023 - Elsevier
Abstract The self-association of 1, 2, 4-triazole was studied by the DFT method at the
B3LYP/6-311++ G (d, p) level in the gas phase, and the most stable dimer and trimer were …
B3LYP/6-311++ G (d, p) level in the gas phase, and the most stable dimer and trimer were …
Experimental and computational evaluation of syringic acid–structural, spectroscopic, biological activity and docking simulation
The single crystal of syringic acid was crystallized by slow evaporation technique and
characterized using XRD, FTIR, FT-Raman, and UV-Vis spectroscopy. XRD confirms the …
characterized using XRD, FTIR, FT-Raman, and UV-Vis spectroscopy. XRD confirms the …