Synthesis and analysis (thermodynamic, electronic, NLO, FMO, NBO, MEP, IR, UV, NMR properties, Hirshfeld surface analysis and molecular docking) of the new …
A new Schiff-base (Z)-4-bromo-2-(((2, 4-dimethoxyphenyl) imino) methyl)-5-fluorophenol
(BDMF) was synthesized and characterized by single-crystal X-ray diffraction, spectroscopic …
(BDMF) was synthesized and characterized by single-crystal X-ray diffraction, spectroscopic …
Structural Characterization and Keto-Enol Tautomerization of 4-Substituted Pyrazolone Derivatives with DFT Approach
S Eryilmaz, E Bagdatli - Journal of Molecular Graphics and Modelling, 2024 - Elsevier
The synthesis of two pyrazolone derivative compounds, PYR-I (4-Acetyl-1-(4-chlorophenyl)-
3-isopropyl-1H-pyrazol-5 (4H)-one) and PYR-II 1-(4-Chlorophenyl))-3-isopropyl-5-oxo-4, 5-5 …
3-isopropyl-1H-pyrazol-5 (4H)-one) and PYR-II 1-(4-Chlorophenyl))-3-isopropyl-5-oxo-4, 5-5 …
Electronic and Topological Properties of UIO66-ILs Interaction through a Computational Study
NAF Abdullah, LJ Wei, K Jumbri - Journal of Advanced …, 2023 - semarakilmu.com.my
A high surface area adsorbent, such as MOFs, is an attractive option to evacuate heavy
metals from wastewater. However, due to the possibility of the MOF structure collapsing …
metals from wastewater. However, due to the possibility of the MOF structure collapsing …
[PDF][PDF] Bioactive α-Santalol Molecule Derived from Santalum Album: Endorsing its Reactive and Inhibitory Potential against Monkeypoxgp158 Protein Established …
α-Santalol (a sesquiterpene), an organic compound found in sandalwood, was assessed for
its reactive potential by computing bond length, Mullikan atomic charges, electrostatic …
its reactive potential by computing bond length, Mullikan atomic charges, electrostatic …