Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications [PDF]
Journal of Fluorescence, 2022 Due to numerous pharmaceutical and biological activities hydrazone (TC) based materials, it was important to investigate quantum chemical studies such as Density functional theory (DFT) calculations, natural bond orbital (NBO) analysis, molecular ...
Sakr MAS, Sherbiny FF, El-Etrawy AS.
exaly +3 more sources
Lewis Acidity and Basicity of Mixed Chlorometallate Ionic Liquids: Investigations from Surface Analysis and Fukui Function [PDF]
Molecules, 2018 Mixed chlorometallate ionic liquids (ILs) have been regarded as potential solvents, catalysts, and reagents for many organic processes. The acidity and basicity of these ILs were correlated with theoretically estimated parameters such as electrostatic ...
Ying Liu, Juanfang Wang
doaj +3 more sources
From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function. [PDF]
ACS Omega, 2022 Important reactivity measures such as the local softness, the Fukui function, and the global hardness have been calculated directly from first principles with the use of the electron density function, beyond the finite difference approximation.
Zaklika J +3 more
europepmc +2 more sources
New thiophene derivatives: chemoselective synthesis, antitumor effectiveness, structural characterization, DFT calculations, Hirshfeld surface, and Fukui function analysis. [PDF]
BMC ChemIn this study, the chemoselective synthesis of two new thiophene derivatives is presented. The structure of newly synthesized thiophenes derivatives; ethyl 4-acetyl-3-phenyl-5-(phenylamino)thiophene-2-carboxylate (5) and ethyl (E)-4-(3-(dimethylamino ...
Bin Muhsinah A +7 more
europepmc +2 more sources
The economic value of groundwater in Obama [PDF]
Journal of Hydrology: Regional Studies, 2017 Study region: Obama City has a population of 33,000 and is located in the central Wakasa district, in southwest Fukui Prefecture, Japan. Obama’s groundwater resources are supported by the Kitagawa (38 km2) and Miniamigawa (17 km2) river basins ...
Kimberly Burnett +3 more
doaj +5 more sources
Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies. [PDF]
Heliyon, 2020 Rahuman MH +4 more
europepmc +2 more sources
Chemical Physics ImpactClioquinol is an antifungal medication that is used to treat skin diseases such as dermatitis, foot inflammation, sports itch, and ringworm The electron localization and delocalization indices in position space are further quantum chemical instruments ...
Chandramohan Uma Maheswari
doaj +2 more sources
Microwave-assisted synthesis of 2’-hydroxychalcone derivatives in 1-decyl-3-methylimidazolium bromide ionic liquid and its computational study [PDF]
Royal Society Open ScienceThree 2’-hydroxychalcone derivatives were synthesized via microwave-assisted organic synthesis using the ionic liquid 1-decyl-3-methylimidazolium bromide ([DMIm]Br) as the medium.
Prisma Silviya Auliawati +2 more
doaj +2 more sources
Macedonian Journal of Chemistry and Chemical Engineering, 2017 Theoretical and experimental FT-IR and FT-Raman vibrational spectral analysis of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione have been recorded in the region 4000-400 cm-1 and 4000-100 cm-1 insolid phase.
Haitham AlRabiah +6 more
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Frontiers in Neural Circuits, 2022 The olfactory tubercle (OT) is a striatal region that receives olfactory inputs. mRNAs of prodynorphin (Pdyn) and preproenkephalin (Penk), precursors of dynorphins and enkephalins, respectively, are strongly expressed in the striatum. Both produce opioid
Ayako Maegawa +9 more
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