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Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8 …
F Basha, FLA Khan, S Muthu, M Raja - Computational and Theoretical …, 2021 - Elsevier
In the present study, structural, wavefunctional, electronic and charge transfer properties of 8-
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
[HTML][HTML] Estimation of dipole moments by Solvatochromic shift method, spectroscopic analysis of UV–Visible, HOMO-LUMO, ESP map, Mulliken atomic charges, NBO …
Solvatochromic shift method has been used to estimate ground state (μ g) and excited state
(μ e) dipole moments of benzofuran derivative (5NFMOT) at room temperature in different …
(μ e) dipole moments of benzofuran derivative (5NFMOT) at room temperature in different …
Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative …
The current study of spirobrassinin and its related compounds, 1-methoxyspirobrassinol and
the 5-bromo analogue of methoxyspirobrassinin is performed to reveal a comparison among …
the 5-bromo analogue of methoxyspirobrassinin is performed to reveal a comparison among …
Synthesis, spectroscopic analysis (FT-IR, FT-Raman, UV, NMR), non-covalent interactions (RDG, IGM) and dynamic simulation on Bis (8‑hydroxy quinoline) salicylate …
Using spectrum techniques and density functional theory (DFT) reckonings, structural,
vibrational and electrical characteristics of Bis (8‑hydroxy quinoline) salicylate salicylic acid …
vibrational and electrical characteristics of Bis (8‑hydroxy quinoline) salicylate salicylic acid …
[PDF][PDF] Theoretical investigations on thiadiazole derivatives as corrosion inhibitors on mild steel
In concrete reinforcement, iron is often utilized as building materials in the form of iron bars
and machinery components, among other substances. It is essential to numerous industries …
and machinery components, among other substances. It is essential to numerous industries …
Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3 (2H)-furanone derivatives
In this work, the structures, reactivities, and electronic and biological properties of the 3 (2H)-
furanone derivatives, 2-hydroxy-2, 5-diphenyl-4-(phenylamino) furan-3 (2H)-one (HDPF), 2 …
furanone derivatives, 2-hydroxy-2, 5-diphenyl-4-(phenylamino) furan-3 (2H)-one (HDPF), 2 …
Solvent polarity, structural and electronic properties with different solvents and biological studies of 3, 3, 5-triphenylfuran-2 (3H)-one-cancers of the blood cells
The current work comprises synthesis, characterization and computational evaluation on 3,
3, 5-triphenylfuran-2 (3H)-one with density functional theory (DFT) as the underlying …
3, 5-triphenylfuran-2 (3H)-one with density functional theory (DFT) as the underlying …
Experimental and theoretical study of 2-mercaptopyridine as an effective eco-friendly inhibitor for copper in aqueous NaCl
H Zhou, Y Chen, C Luo, H Song, H Yan, L Lin… - Journal of Molecular …, 2023 - Elsevier
The high-efficiency and non-toxic inhibitors for copper and its alloys are of great importance
for reducing the corrosion rate of copper in aggressive solutions. In this work, the inhibition …
for reducing the corrosion rate of copper in aggressive solutions. In this work, the inhibition …
Anticancer potential of Cu (II) prolinedithiocarbamate complex: design, synthesis, spectroscopy, molecular docking, molecular dynamic, ADMET, and in-vitro studies
Breast cancer continues to be a major health issue for women all over the world. Cancer
medications like cisplatin, which are widely used, still have negative side effects. The novel …
medications like cisplatin, which are widely used, still have negative side effects. The novel …
Synthesis, spectroscopic (FT-IR, FT-Raman, NMR), reactivity (ELF, LOL and Fukui) and docking studies on 3-(2‑hydroxy-3‑methoxy-phenyl)-1-(3-nitro-phenyl) …
The present article encloses synthesis and characterizations of 3-(2‑hydroxy-3‑methoxy-
phenyl)-1-(3-nitro-phenyl)-propenoneby several experimental techniques such as FT-IR, FT …
phenyl)-1-(3-nitro-phenyl)-propenoneby several experimental techniques such as FT-IR, FT …