Results 1 to 10 of about 12,214,246 (201)

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   +5 more sources

Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications. [PDF]

J Fluoresc, 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.
europepmc   +2 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, Hładyszowski J, Ordon P, Komorowski L.   +3 more
europepmc   +2 more sources

Kick-Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction

Journal of Chemical Information and Modeling, 2021
Here, we introduce a hybrid method, named Kick-Fukui, to explore the potential energy surface (PES) of clusters and molecules using the Coulombic integral between the Fukui functions in the first screening of the best individuals.
O. Yáñez, Rodrigo Báez-Grez, Diego Inostroza, Ricardo Pino‐Rios, Walter A. Rabanal-León, J. Contreras-García, C. Cárdenas, William Tiznado   +7 more
semanticscholar   +4 more sources

New thiophene derivatives: chemoselective synthesis, antitumor effectiveness, structural characterization, DFT calculations, Hirshfeld surface, and Fukui function analysis. [PDF]

BMC Chem
In 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, Alharbi MM, Kheder NA, Soliman SM, Ghabbour HA, Mahmoud NS, Elhaty IA, Mabkhot YN.   +7 more
europepmc   +2 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.

Heliyon, 2020
Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino ...
Rahuman MH, Muthu S, Raajaraman BR, Raja M, Umamahesvari H.   +4 more
europepmc   +2 more sources

Fukui Function and Fukui Potential for Solid-State Chemistry: Application to Surface Reactivity.

Journal of Chemical Theory and Computation
The Fukui function and its associated potential serve as essential descriptors of chemical reactivity within the framework of conceptual density functional theory (c-DFT).
Nicolás F. Barrera, J. Cabezas-Escares, Francisco Muñoz, Wilver A. Muriel, Tatiana Gómez, M. Calatayud, Carlos Cárdenas   +6 more
semanticscholar   +4 more sources

Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione

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, S Muthu, Fatmah Al-Omary, Abdul-Malek Al-Tamimi, M Raja, R Raj Muhamed, Ali Abdel-Rahman El-Emam   +6 more
doaj   +2 more sources

X-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol

Molecular Crystals and Liquid Crystals, 2017
The title compound was isolated and investigated by experimental X-ray diffraction method and density functional theory (DFT) calculational properties and spectroscopic methodologies. The experimental investigations of the compound indicated the molecule
Zeynep Demircioglu, Cigdem Albayrak Kaştaş, Orhan Büyükgüngör   +2 more
exaly   +2 more sources

Relation between the Fukui function and the Coulomb hole

Journal of Chemical Sciences, 2005
By using a coarse-grain representation of the molecular electronic density, we demonstrate that the value of the condensed Fukui function at an atomic site is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the atom.
Mingli Yang
exaly   +3 more sources